MMsINC Database Search


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MMsINC code: MMs02482317

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(C(=O)C12C(C=CC1)C(CC2)C)C

InChI:

InChI=1/C11H16O2/c1-8-5-7-11(10(12)13-2)6-3-4-9(8)11/h3-4,8-9H,5-7H2,1-2H3/t8-,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.598 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -1.81908	SlogP: 2.1518	Reactive groups: 0

Topological Properties
Globularity: 0.32252	Sterimol/B1: 2.51214	Sterimol/B2: 3.19217	Sterimol/B3: 4.89673
Sterimol/B4: 5.75951	Sterimol/L: 10.9463

Surface and Volume Properties
Accessible surface: 388.566	Positive charged surface: 292.43	Negative charged surface: 96.1361	Volume: 189.5
Hydrophobic surface: 317.627	Hydrophilic surface: 70.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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.