MMsINC Database Search


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MMsINC code: MMs00010666

Type: Neutral
Formula: C₁₃H₁₀O

SMILES:

O=Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5023 kcal/mol

Physical Properties
Molecular Weight: 182.222 g/mol	logS: -3.81737	SlogP: 3.1661	Reactive groups: 1

Topological Properties
Globularity: 6.40186e-07	Sterimol/B1: 2.0986	Sterimol/B2: 2.1014	Sterimol/B3: 3.61731
Sterimol/B4: 3.66008	Sterimol/L: 13.4109

Surface and Volume Properties
Accessible surface: 389.955	Positive charged surface: 190.657	Negative charged surface: 188.226	Volume: 189.75
Hydrophobic surface: 328.827	Hydrophilic surface: 61.128

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.