MMsINC Database Search


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MMsINC code: MMs02543025

Type: Neutral
Formula: C₁₁H₁₀O₂

SMILES:

o1c(ccc1CO)-c1ccccc1

InChI:

InChI=1/C11H10O2/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7,12H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9975 kcal/mol

Physical Properties
Molecular Weight: 174.199 g/mol	logS: -3.30265	SlogP: 2.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0174622	Sterimol/B1: 2.36136	Sterimol/B2: 2.77741	Sterimol/B3: 3.54311
Sterimol/B4: 4.51299	Sterimol/L: 12.8802

Surface and Volume Properties
Accessible surface: 387.039	Positive charged surface: 223.956	Negative charged surface: 163.083	Volume: 176.75
Hydrophobic surface: 314.783	Hydrophilic surface: 72.256

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: no related molecules available.