MMsINC Database Search


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MMsINC code: MMs02203510

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1c1ccccc1C

InChI:

InChI=1/C17H14O2/c1-11-7-8-14-15(18)10-17(19-16(14)9-11)13-6-4-3-5-12(13)2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0265 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -5.49633	SlogP: 3.91964	Reactive groups: 1

Topological Properties
Globularity: 0.0602231	Sterimol/B1: 2.41076	Sterimol/B2: 2.4795	Sterimol/B3: 4.07458
Sterimol/B4: 6.78828	Sterimol/L: 14.5897

Surface and Volume Properties
Accessible surface: 476.23	Positive charged surface: 264.411	Negative charged surface: 211.819	Volume: 250.125
Hydrophobic surface: 434.202	Hydrophilic surface: 42.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.