MMsINC Database Search


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MMsINC code: MMs00524868

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

Oc1c(cc(cc1C)C1C2CC(C1)CC2)C

InChI:

InChI=1/C15H20O/c1-9-5-13(6-10(2)15(9)16)14-8-11-3-4-12(14)7-11/h5-6,11-12,14,16H,3-4,7-8H2,1-2H3/t11-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8872 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.70503	SlogP: 3.91264	Reactive groups: 0

Topological Properties
Globularity: 0.132119	Sterimol/B1: 2.00938	Sterimol/B2: 3.85283	Sterimol/B3: 3.97193
Sterimol/B4: 7.13738	Sterimol/L: 11.6853

Surface and Volume Properties
Accessible surface: 435.576	Positive charged surface: 308.41	Negative charged surface: 127.165	Volume: 232.5
Hydrophobic surface: 398.941	Hydrophilic surface: 36.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.