MMsINC Database Search


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MMsINC code: MMs02352475

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

OC1(C2CC3=C(CCc4c3cccc4)C(CC1)(C)C2=O)C

InChI:

InChI=1/C19H22O2/c1-18-9-10-19(2,21)16(17(18)20)11-14-13-6-4-3-5-12(13)7-8-15(14)18/h3-6,16,21H,7-11H2,1-2H3/t16-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9594 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -3.33002	SlogP: 3.52647	Reactive groups: 0

Topological Properties
Globularity: 0.190537	Sterimol/B1: 3.11237	Sterimol/B2: 3.35583	Sterimol/B3: 4.68039
Sterimol/B4: 6.21639	Sterimol/L: 12.9445

Surface and Volume Properties
Accessible surface: 480.814	Positive charged surface: 306.346	Negative charged surface: 174.468	Volume: 284
Hydrophobic surface: 380.88	Hydrophilic surface: 99.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.