MMsINC Database Search


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MMsINC code: MMs03551832

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O(Cc1ccccc1)C(=O)\C=C/c1ccc(cc1)C

InChI:

InChI=1/C17H16O2/c1-14-7-9-15(10-8-14)11-12-17(18)19-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8746 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.51425	SlogP: 4.01802	Reactive groups: 0

Topological Properties
Globularity: 0.0606804	Sterimol/B1: 2.39918	Sterimol/B2: 3.1876	Sterimol/B3: 3.76006
Sterimol/B4: 6.90436	Sterimol/L: 16.2228

Surface and Volume Properties
Accessible surface: 518.874	Positive charged surface: 303.882	Negative charged surface: 214.992	Volume: 263.125
Hydrophobic surface: 492.486	Hydrophilic surface: 26.388

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.