MMsINC Database Search


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MMsINC code: MMs02431642

Type: Neutral
Formula: C₉H₁₄O

SMILES:

OC1(C2CCC(C1)C=C2)C

InChI:

InChI=1/C9H14O/c1-9(10)6-7-2-4-8(9)5-3-7/h2,4,7-8,10H,3,5-6H2,1H3/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7733 kcal/mol

Physical Properties
Molecular Weight: 138.21 g/mol	logS: -0.95043	SlogP: 1.7235	Reactive groups: 0

Topological Properties
Globularity: 0.526173	Sterimol/B1: 3.56239	Sterimol/B2: 3.58613	Sterimol/B3: 3.59594
Sterimol/B4: 3.95168	Sterimol/L: 8.82684

Surface and Volume Properties
Accessible surface: 317.984	Positive charged surface: 241.16	Negative charged surface: 76.824	Volume: 150.5
Hydrophobic surface: 241.454	Hydrophilic surface: 76.53

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.