MMsINC Database Search


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MMsINC code: MMs02420167

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

OC1(CC2(C(C1)C1=C(CC(=O)CC1)CC2)C)C(=O)C

InChI:

InChI=1/C16H22O3/c1-10(17)16(19)8-14-13-4-3-12(18)7-11(13)5-6-15(14,2)9-16/h14,19H,3-9H2,1-2H3/t14-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.363 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -2.1375	SlogP: 2.5662	Reactive groups: 0

Topological Properties
Globularity: 0.178037	Sterimol/B1: 2.99941	Sterimol/B2: 3.50414	Sterimol/B3: 3.95348
Sterimol/B4: 6.3578	Sterimol/L: 12.7869

Surface and Volume Properties
Accessible surface: 464.428	Positive charged surface: 315.91	Negative charged surface: 148.518	Volume: 261.125
Hydrophobic surface: 341.028	Hydrophilic surface: 123.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.