MMsINC Database Search


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MMsINC code: MMs00009802

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OCCc1ccccc1C

InChI:

InChI=1/C9H12O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1437 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.69129	SlogP: 1.52979	Reactive groups: 0

Topological Properties
Globularity: 0.108964	Sterimol/B1: 2.3042	Sterimol/B2: 2.63696	Sterimol/B3: 2.79001
Sterimol/B4: 6.09294	Sterimol/L: 10.8118

Surface and Volume Properties
Accessible surface: 335.622	Positive charged surface: 210.205	Negative charged surface: 125.416	Volume: 151.25
Hydrophobic surface: 282.047	Hydrophilic surface: 53.575

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.