MMsINC Database Search


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MMsINC code: MMs02339478

Type: Tautomer
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)=74.4673 kcal/mol

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

Topological Properties
Globularity: 0.130928	Sterimol/B1: 2.15335	Sterimol/B2: 4.22861	Sterimol/B3: 4.78406
Sterimol/B4: 5.24363	Sterimol/L: 11.382

Surface and Volume Properties
Accessible surface: 429.622	Positive charged surface: 213.976	Negative charged surface: 215.645	Volume: 221.375
Hydrophobic surface: 378.4	Hydrophilic surface: 51.222

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

search links for this molecule:

Parent related molecule:

MMs02339477
NCID-ZINC01712748