MMsINC Database Search


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MMsINC code: MMs02552277

Type: Ionized
Formula: C₁₈H₁₃ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)n1cc(c2cc(OC)ccc12)CC(=O)[O-]

InChI:

InChI=1/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5118 kcal/mol

Physical Properties
Molecular Weight: 342.758 g/mol	logS: -4.79999	SlogP: 2.28417	Reactive groups: 0

Topological Properties
Globularity: 0.0807456	Sterimol/B1: 2.19901	Sterimol/B2: 3.19657	Sterimol/B3: 3.85676
Sterimol/B4: 9.56622	Sterimol/L: 15.2994

Surface and Volume Properties
Accessible surface: 561.704	Positive charged surface: 270.758	Negative charged surface: 286.585	Volume: 302.625
Hydrophobic surface: 420.462	Hydrophilic surface: 141.242

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

search links for this molecule:

Parent related molecule:

MMs02552276
OAKWOOD-ZINC04298622