MMsINC Database Search


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MMsINC code: MMs02631795

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C([O-])C1N(CCC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C13H15NO3/c15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.147 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.29516	SlogP: -0.03003	Reactive groups: 0

Topological Properties
Globularity: 0.065528	Sterimol/B1: 3.20414	Sterimol/B2: 3.28435	Sterimol/B3: 4.12182
Sterimol/B4: 4.35622	Sterimol/L: 13.6357

Surface and Volume Properties
Accessible surface: 449.495	Positive charged surface: 261.444	Negative charged surface: 188.051	Volume: 222.5
Hydrophobic surface: 347.289	Hydrophilic surface: 102.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02631794
PUBCHEM-ZINC00076075