MMsINC Database Search


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MMsINC code: MMs02339477

Type: Neutral
Formula: C₁₄H₁₁ClO

SMILES:

Clc1ccc(cc1)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C14H11ClO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,16H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9552 kcal/mol

Physical Properties
Molecular Weight: 230.694 g/mol	logS: -4.6314	SlogP: 4.216	Reactive groups: 0

Topological Properties
Globularity: 0.00189703	Sterimol/B1: 2.13484	Sterimol/B2: 2.20347	Sterimol/B3: 2.49655
Sterimol/B4: 5.21463	Sterimol/L: 16.1018

Surface and Volume Properties
Accessible surface: 454.977	Positive charged surface: 205.224	Negative charged surface: 249.753	Volume: 222.875
Hydrophobic surface: 403.435	Hydrophilic surface: 51.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02339478
NCID-ZINC01712748