MMsINC Database Search


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MMsINC code: MMs03520702

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

OC1CC2C3CCC(=O)C3(CCC2c2c1cc(O)cc2)C

InChI:

InChI=1/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7792 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -2.90822	SlogP: 3.4038	Reactive groups: 0

Topological Properties
Globularity: 0.108127	Sterimol/B1: 2.02336	Sterimol/B2: 3.73725	Sterimol/B3: 4.96036
Sterimol/B4: 4.97886	Sterimol/L: 14.1424

Surface and Volume Properties
Accessible surface: 476.3	Positive charged surface: 317.014	Negative charged surface: 159.286	Volume: 277.625
Hydrophobic surface: 331.733	Hydrophilic surface: 144.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.