MMsINC Database Search


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MMsINC code: MMs03371303

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

Oc1c2c(ccc1)C(CC2)C

InChI:

InChI=1/C10H12O/c1-7-5-6-9-8(7)3-2-4-10(9)11/h2-4,7,11H,5-6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7273 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.58572	SlogP: 2.44187	Reactive groups: 0

Topological Properties
Globularity: 0.151427	Sterimol/B1: 2.28749	Sterimol/B2: 3.23496	Sterimol/B3: 4.1989
Sterimol/B4: 4.97155	Sterimol/L: 10.0225

Surface and Volume Properties
Accessible surface: 338.569	Positive charged surface: 226.809	Negative charged surface: 111.76	Volume: 157.875
Hydrophobic surface: 272.507	Hydrophilic surface: 66.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.