MMsINC Database Search


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MMsINC code: MMs02271239

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

Oc1ccccc1\C=C(\C(=O)C)/C(=O)Nc1ccccc1C

InChI:

InChI=1/C18H17NO3/c1-12-7-3-5-9-16(12)19-18(22)15(13(2)20)11-14-8-4-6-10-17(14)21/h3-11,21H,1-2H3,(H,19,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5052 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.00751	SlogP: 3.31172	Reactive groups: 1

Topological Properties
Globularity: 0.0311544	Sterimol/B1: 2.37183	Sterimol/B2: 3.00797	Sterimol/B3: 3.32039
Sterimol/B4: 6.61411	Sterimol/L: 16.3843

Surface and Volume Properties
Accessible surface: 525.645	Positive charged surface: 291.291	Negative charged surface: 234.354	Volume: 288.875
Hydrophobic surface: 424.423	Hydrophilic surface: 101.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.