MMsINC Database Search


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MMsINC code: MMs02406660

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C1c2c(CCC1)c(cc(C)c2C)C

InChI:

InChI=1/C13H16O/c1-8-7-9(2)11-5-4-6-12(14)13(11)10(8)3/h7H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7585 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.69256	SlogP: 3.13083	Reactive groups: 0

Topological Properties
Globularity: 0.0666323	Sterimol/B1: 2.90184	Sterimol/B2: 2.96932	Sterimol/B3: 4.97066
Sterimol/B4: 5.04056	Sterimol/L: 10.9913

Surface and Volume Properties
Accessible surface: 390.657	Positive charged surface: 258.194	Negative charged surface: 132.463	Volume: 203.125
Hydrophobic surface: 362.463	Hydrophilic surface: 28.194

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.