MMsINC Database Search


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MMsINC code: MMs03247950

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O1c2c(CC1C)cc(cc2)C(=O)Cc1ccccc1

InChI:

InChI=1/C17H16O2/c1-12-9-15-11-14(7-8-17(15)19-12)16(18)10-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6126 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.08062	SlogP: 3.43534	Reactive groups: 0

Topological Properties
Globularity: 0.0507985	Sterimol/B1: 3.04487	Sterimol/B2: 3.35956	Sterimol/B3: 3.8913
Sterimol/B4: 4.89672	Sterimol/L: 16.9854

Surface and Volume Properties
Accessible surface: 503.387	Positive charged surface: 306.33	Negative charged surface: 197.058	Volume: 257.375
Hydrophobic surface: 441.349	Hydrophilic surface: 62.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.