MMsINC Database Search


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MMsINC code: MMs02500626

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC1C2CC3(C(C1)C=Cc1c3cccc1)C=CC2=O

InChI:

InChI=1/C17H16O2/c18-15-7-8-17-10-13(15)16(19)9-12(17)6-5-11-3-1-2-4-14(11)17/h1-8,12-13,16,19H,9-10H2/t12-,13+,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1418 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -2.95951	SlogP: 2.4772	Reactive groups: 1

Topological Properties
Globularity: 0.177975	Sterimol/B1: 3.27721	Sterimol/B2: 3.59239	Sterimol/B3: 4.7898
Sterimol/B4: 5.13029	Sterimol/L: 12.6901

Surface and Volume Properties
Accessible surface: 438.595	Positive charged surface: 268.545	Negative charged surface: 170.049	Volume: 244.375
Hydrophobic surface: 338.421	Hydrophilic surface: 100.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.