MMsINC Database Search


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MMsINC code: MMs01530346

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O=C1CC(CC(=O)C1\C=N\C(Cc1ccccc1)C(O)=O)(C)C

InChI:

InChI=1/C18H21NO4/c1-18(2)9-15(20)13(16(21)10-18)11-19-14(17(22)23)8-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,22,23)/b19-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.197 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.10714	SlogP: 2.32747	Reactive groups: 0

Topological Properties
Globularity: 0.152821	Sterimol/B1: 2.98478	Sterimol/B2: 4.78679	Sterimol/B3: 5.71916
Sterimol/B4: 5.83002	Sterimol/L: 12.6642

Surface and Volume Properties
Accessible surface: 542.625	Positive charged surface: 319.483	Negative charged surface: 223.142	Volume: 306.25
Hydrophobic surface: 352.998	Hydrophilic surface: 189.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01530351 ENAMINE-ZINC03984491	MMs01530348 ENAMINE-ZINC03984491	MMs01530350 ENAMINE-ZINC03984491
MMs01530347 ENAMINE-ZINC03984491	MMs01530349 ENAMINE-ZINC03984491