MMsINC Database Search


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MMsINC code: MMs01243454

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cc(OC)ccc1\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C18H17NO5/c1-23-14-9-8-13(16(11-14)24-2)10-15(18(21)22)19-17(20)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.265 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.96688	SlogP: 2.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0632776	Sterimol/B1: 2.529	Sterimol/B2: 2.52915	Sterimol/B3: 4.16785
Sterimol/B4: 11.3308	Sterimol/L: 14.9684

Surface and Volume Properties
Accessible surface: 559.317	Positive charged surface: 367.851	Negative charged surface: 191.467	Volume: 306.125
Hydrophobic surface: 426.563	Hydrophilic surface: 132.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01243455
ENAMINE-ZINC01698470