MMsINC Database Search


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MMsINC code: MMs02289314

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(NCCCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H15NO3/c14-11(15)8-4-5-9-13-12(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0526 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.07276	SlogP: 0.3366	Reactive groups: 0

Topological Properties
Globularity: 0.018083	Sterimol/B1: 2.45509	Sterimol/B2: 2.55445	Sterimol/B3: 3.30893
Sterimol/B4: 4.89718	Sterimol/L: 16.236

Surface and Volume Properties
Accessible surface: 459.78	Positive charged surface: 269.479	Negative charged surface: 190.301	Volume: 217
Hydrophobic surface: 315.644	Hydrophilic surface: 144.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02289313
NCID-ZINC01649284