MMsINC Database Search


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MMsINC code: MMs03809028

Type: Neutral
Formula: C₁₂H₁₀O

SMILES:

o1c2CC=CCc2c2c1cccc2

InChI:

InChI=1/C12H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-5,7H,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1208 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -3.70785	SlogP: 3.08754	Reactive groups: 0

Topological Properties
Globularity: 0.0234706	Sterimol/B1: 2.24333	Sterimol/B2: 2.66771	Sterimol/B3: 2.87347
Sterimol/B4: 4.85346	Sterimol/L: 11.8945

Surface and Volume Properties
Accessible surface: 365.083	Positive charged surface: 225.541	Negative charged surface: 133.699	Volume: 172.625
Hydrophobic surface: 320.931	Hydrophilic surface: 44.152

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