MMsINC Database Search


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MMsINC code: MMs02322468

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

Oc1ccc(cc1CC=C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3416 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.65501	SlogP: 2.42909	Reactive groups: 0

Topological Properties
Globularity: 0.0890709	Sterimol/B1: 2.31271	Sterimol/B2: 2.91717	Sterimol/B3: 2.96183
Sterimol/B4: 5.47187	Sterimol/L: 11.3779

Surface and Volume Properties
Accessible surface: 362.146	Positive charged surface: 227.435	Negative charged surface: 134.711	Volume: 164.875
Hydrophobic surface: 279.887	Hydrophilic surface: 82.259

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.