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NCID-ZINC01602014

MMsINC code: MMs02254897

Type: Ionized
Formula: C₉H₈ClO₂-

SMILES:

Clc1cc(C)c(cc1C(=O)[O-])C

InChI:

InChI=1/C9H9ClO2/c1-5-3-7(9(11)12)8(10)4-6(5)2/h3-4H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.085 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.614 g/mol	logS: -3.29686	SlogP: 1.32034	Reactive groups: 0

Topological Properties
Globularity: 0.0490838	Sterimol/B1: 2.47297	Sterimol/B2: 2.66333	Sterimol/B3: 2.67688
Sterimol/B4: 6.44714	Sterimol/L: 10.1964

Surface and Volume Properties
Accessible surface: 355.976	Positive charged surface: 146.776	Negative charged surface: 209.2	Volume: 165.75
Hydrophobic surface: 272.694	Hydrophilic surface: 83.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02254896
NCID-ZINC01602014