MMsINC Database Search


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MMsINC code: MMs03541408

Type: Neutral
Formula: C₈H₈O₂

SMILES:

OCc1ccccc1C=O

InChI:

InChI=1/C8H8O2/c9-5-7-3-1-2-4-8(7)6-10/h1-5,10H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1011 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.16201	SlogP: 1.2578	Reactive groups: 1

Topological Properties
Globularity: 0.0235827	Sterimol/B1: 2.37377	Sterimol/B2: 2.37633	Sterimol/B3: 2.47486
Sterimol/B4: 6.61036	Sterimol/L: 9.70826

Surface and Volume Properties
Accessible surface: 315.543	Positive charged surface: 191.395	Negative charged surface: 124.147	Volume: 134.625
Hydrophobic surface: 202.227	Hydrophilic surface: 113.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.