MMsINC Database Search


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MMsINC code: MMs02543168

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1ccccc1-c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C14H11ClO2/c15-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-14(16)17/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6497 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -4.57642	SlogP: 3.63407	Reactive groups: 0

Topological Properties
Globularity: 0.0559177	Sterimol/B1: 2.42625	Sterimol/B2: 2.65114	Sterimol/B3: 3.60603
Sterimol/B4: 5.98041	Sterimol/L: 14.8108

Surface and Volume Properties
Accessible surface: 456.473	Positive charged surface: 231.037	Negative charged surface: 221.536	Volume: 228.375
Hydrophobic surface: 360.862	Hydrophilic surface: 95.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02543169
OAKWOOD-ZINC01259345