MMsINC Database Search


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MMsINC code: MMs02459803

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(C(=O)\C(=C\c1ccccc1)\c1ccccc1)C

InChI:

InChI=1/C16H14O2/c1-18-16(17)15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-12H,1H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5106 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.04992	SlogP: 3.4002	Reactive groups: 0

Topological Properties
Globularity: 0.118159	Sterimol/B1: 2.21799	Sterimol/B2: 3.3586	Sterimol/B3: 3.66595
Sterimol/B4: 7.35943	Sterimol/L: 14.2986

Surface and Volume Properties
Accessible surface: 477.889	Positive charged surface: 305.199	Negative charged surface: 172.691	Volume: 245.375
Hydrophobic surface: 463.108	Hydrophilic surface: 14.781

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.