MMsINC Database Search


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MMsINC code: MMs02656401

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O(C(=O)\C(=C\c1ccc(cc1)C)\c1ccccc1)C

InChI:

InChI=1/C17H16O2/c1-13-8-10-14(11-9-13)12-16(17(18)19-2)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0584 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.52384	SlogP: 3.70862	Reactive groups: 0

Topological Properties
Globularity: 0.0998122	Sterimol/B1: 2.9217	Sterimol/B2: 4.30447	Sterimol/B3: 4.42894
Sterimol/B4: 5.80346	Sterimol/L: 14.559

Surface and Volume Properties
Accessible surface: 496.697	Positive charged surface: 327.064	Negative charged surface: 169.633	Volume: 263.125
Hydrophobic surface: 460.003	Hydrophilic surface: 36.694

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.