MMsINC Database Search


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MMsINC code: MMs03459702

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OCc1cc(ccc1)CC

InChI:

InChI=1/C9H12O/c1-2-8-4-3-5-9(6-8)7-10/h3-6,10H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1393 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -2.14504	SlogP: 2.00767	Reactive groups: 0

Topological Properties
Globularity: 0.0893728	Sterimol/B1: 2.10299	Sterimol/B2: 2.47544	Sterimol/B3: 3.4055
Sterimol/B4: 5.51742	Sterimol/L: 10.8509

Surface and Volume Properties
Accessible surface: 345.564	Positive charged surface: 230.304	Negative charged surface: 115.26	Volume: 152.125
Hydrophobic surface: 258.9	Hydrophilic surface: 86.664

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.