MMsINC Database Search


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MMsINC code: MMs01243221

Type: Tautomer
Formula: C₁₄H₁₃NO₃

SMILES:

OC(=O)CNC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H13NO3/c16-13(15-9-14(17)18)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5027 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.4662	SlogP: 1.58307	Reactive groups: 0

Topological Properties
Globularity: 0.0660991	Sterimol/B1: 2.71442	Sterimol/B2: 2.76661	Sterimol/B3: 3.51396
Sterimol/B4: 7.2002	Sterimol/L: 14.6052

Surface and Volume Properties
Accessible surface: 469.78	Positive charged surface: 269.824	Negative charged surface: 191.115	Volume: 230.375
Hydrophobic surface: 321.434	Hydrophilic surface: 148.346

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01243220
ENAMINE-ZINC01667259