MMsINC Database Search


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MMsINC code: MMs02452831

Type: Neutral
Formula: C₁₇H₁₂O₂

SMILES:

O=C1c2c(ccc3CCCc23)C(=O)c2c1cccc2

InChI:

InChI=1/C17H12O2/c18-16-12-5-1-2-6-13(12)17(19)15-11-7-3-4-10(11)8-9-14(15)16/h1-2,5-6,8-9H,3-4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4502 kcal/mol

Physical Properties
Molecular Weight: 248.281 g/mol	logS: -5.24602	SlogP: 2.95064	Reactive groups: 0

Topological Properties
Globularity: 0.016762	Sterimol/B1: 2.65261	Sterimol/B2: 2.83119	Sterimol/B3: 4.17689
Sterimol/B4: 4.95433	Sterimol/L: 13.5148

Surface and Volume Properties
Accessible surface: 445.3	Positive charged surface: 260.684	Negative charged surface: 184.616	Volume: 238.125
Hydrophobic surface: 385.999	Hydrophilic surface: 59.301

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

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.