MMsINC Database Search


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MMsINC code: MMs02331429

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O=C(C)c1c2CCc3c2c(cc1)c(cc3)C(=O)C

InChI:

InChI=1/C16H14O2/c1-9(17)12-5-3-11-4-6-14-13(10(2)18)7-8-15(12)16(11)14/h3,5,7-8H,4,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0981 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.7331	SlogP: 3.34354	Reactive groups: 0

Topological Properties
Globularity: 0.0228339	Sterimol/B1: 2.40598	Sterimol/B2: 2.51677	Sterimol/B3: 2.99701
Sterimol/B4: 6.52684	Sterimol/L: 12.9343

Surface and Volume Properties
Accessible surface: 442.589	Positive charged surface: 255.114	Negative charged surface: 176.969	Volume: 235.75
Hydrophobic surface: 376.928	Hydrophilic surface: 65.661

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.