MMsINC Database Search


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MMsINC code: MMs02242531

Type: Neutral
Formula: C₉H₁₂O

SMILES:

O(Cc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7328 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.82829	SlogP: 2.4895	Reactive groups: 0

Topological Properties
Globularity: 0.0959457	Sterimol/B1: 2.08166	Sterimol/B2: 3.61678	Sterimol/B3: 3.62028
Sterimol/B4: 4.03329	Sterimol/L: 12.2087

Surface and Volume Properties
Accessible surface: 357.225	Positive charged surface: 240.812	Negative charged surface: 116.413	Volume: 155.625
Hydrophobic surface: 322.438	Hydrophilic surface: 34.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.