MMsINC Database Search


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MMsINC code: MMs02431663

Type: Neutral
Formula: C₉H₁₆O

SMILES:

OC1(C2CCC(C1)CC2)C

InChI:

InChI=1/C9H16O/c1-9(10)6-7-2-4-8(9)5-3-7/h7-8,10H,2-6H2,1H3/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5354 kcal/mol

Physical Properties
Molecular Weight: 140.226 g/mol	logS: -1.8013	SlogP: 1.9475	Reactive groups: 0

Topological Properties
Globularity: 0.533242	Sterimol/B1: 3.14003	Sterimol/B2: 3.55788	Sterimol/B3: 3.66174
Sterimol/B4: 4.02433	Sterimol/L: 8.79607

Surface and Volume Properties
Accessible surface: 315.212	Positive charged surface: 246.026	Negative charged surface: 69.186	Volume: 155.5
Hydrophobic surface: 262.182	Hydrophilic surface: 53.03

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.