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MMsINC code: MMs01530350

Type: Ionized
Formula: C₁₈H₂₀NO₄-

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)/p-1/b19-11-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2356 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -3.36759	SlogP: 0.99277	Reactive groups: 0

Topological Properties
Globularity: 0.130322	Sterimol/B1: 2.51183	Sterimol/B2: 3.57299	Sterimol/B3: 5.02964
Sterimol/B4: 7.03101	Sterimol/L: 13.7647

Surface and Volume Properties
Accessible surface: 538.482	Positive charged surface: 305.319	Negative charged surface: 233.163	Volume: 307.25
Hydrophobic surface: 361.192	Hydrophilic surface: 177.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01530346
ENAMINE-ZINC03984491