MMsINC Database Search


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MMsINC code: MMs02138516

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(C)c1ccc(cc1)\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C16H13NO2/c1-19-12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1437 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.04306	SlogP: 3.1879	Reactive groups: 0

Topological Properties
Globularity: 0.0269122	Sterimol/B1: 2.5442	Sterimol/B2: 3.09124	Sterimol/B3: 3.12436
Sterimol/B4: 5.28646	Sterimol/L: 16.1334

Surface and Volume Properties
Accessible surface: 473.623	Positive charged surface: 297.457	Negative charged surface: 176.166	Volume: 244.375
Hydrophobic surface: 404.41	Hydrophilic surface: 69.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.