MMsINC Database Search


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MMsINC code: MMs00043400

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

OC=1c2c(N(C)C(=O)C=1c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1016 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.56077	SlogP: 3.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0636043	Sterimol/B1: 2.24189	Sterimol/B2: 2.97839	Sterimol/B3: 3.63886
Sterimol/B4: 7.29204	Sterimol/L: 14.3401

Surface and Volume Properties
Accessible surface: 458.156	Positive charged surface: 277.373	Negative charged surface: 180.783	Volume: 242.25
Hydrophobic surface: 399.196	Hydrophilic surface: 58.96

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.