MMsINC Database Search


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MMsINC code: MMs02322469

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

Oc1c(cccc1C)CC=C

InChI:

InChI=1/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0971 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.34156	SlogP: 2.42909	Reactive groups: 0

Topological Properties
Globularity: 0.0880397	Sterimol/B1: 2.68006	Sterimol/B2: 2.89433	Sterimol/B3: 3.18837
Sterimol/B4: 5.70305	Sterimol/L: 11.2595

Surface and Volume Properties
Accessible surface: 358.584	Positive charged surface: 218.755	Negative charged surface: 139.829	Volume: 165
Hydrophobic surface: 279.805	Hydrophilic surface: 78.779

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.