MMsINC Database Search


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MMsINC code: MMs02901192

Type: Ionized
Formula: C₁₃H₁₄NO₂-

SMILES:

O=C([O-])c1ccccc1NC=1CCCCC=1

InChI:

InChI=1/C13H15NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-6,8-9,14H,1-3,7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.442 kcal/mol

Physical Properties
Molecular Weight: 216.26 g/mol	logS: -2.61223	SlogP: 1.9199	Reactive groups: 0

Topological Properties
Globularity: 0.0439073	Sterimol/B1: 2.94268	Sterimol/B2: 3.2681	Sterimol/B3: 3.31709
Sterimol/B4: 5.93442	Sterimol/L: 12.8936

Surface and Volume Properties
Accessible surface: 430.998	Positive charged surface: 260.293	Negative charged surface: 170.705	Volume: 214.625
Hydrophobic surface: 342.369	Hydrophilic surface: 88.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02901191
PUBCHEM-ZINC02561545