MMsINC Database Search


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MMsINC code: MMs00491001

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C16H15NO2/c1-19-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(17)10-8-12/h2-11H,17H2,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1499 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.7708	SlogP: 2.9824	Reactive groups: 0

Topological Properties
Globularity: 0.0941646	Sterimol/B1: 3.11265	Sterimol/B2: 3.59636	Sterimol/B3: 3.93908
Sterimol/B4: 6.71689	Sterimol/L: 14.3057

Surface and Volume Properties
Accessible surface: 483.751	Positive charged surface: 324.241	Negative charged surface: 159.509	Volume: 255.625
Hydrophobic surface: 385.736	Hydrophilic surface: 98.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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.