MMsINC Database Search


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MMsINC code: MMs02671130

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

OC1C=Cc2c(cccc2)C1O

InChI:

InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8083 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.58158	SlogP: 1.2032	Reactive groups: 0

Topological Properties
Globularity: 0.109442	Sterimol/B1: 3.12711	Sterimol/B2: 3.31127	Sterimol/B3: 3.94545
Sterimol/B4: 4.45575	Sterimol/L: 9.96532

Surface and Volume Properties
Accessible surface: 346.682	Positive charged surface: 215.903	Negative charged surface: 130.779	Volume: 160
Hydrophobic surface: 249.469	Hydrophilic surface: 97.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.