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MMsINC code: MMs03283664

Type: Ionized
Formula: C₁₅H₁₃ClNO₂-

SMILES:

Clc1cc2c(nc3c(CC(CC3)C)c2C(=O)[O-])cc1

InChI:

InChI=1/C15H14ClNO2/c1-8-2-4-12-10(6-8)14(15(18)19)11-7-9(16)3-5-13(11)17-12/h3,5,7-8H,2,4,6H2,1H3,(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1988 kcal/mol

Physical Properties
Molecular Weight: 274.727 g/mol	logS: -4.54159	SlogP: 2.37644	Reactive groups: 0

Topological Properties
Globularity: 0.0366998	Sterimol/B1: 2.8797	Sterimol/B2: 2.98415	Sterimol/B3: 4.31408
Sterimol/B4: 5.03592	Sterimol/L: 14.6096

Surface and Volume Properties
Accessible surface: 465.947	Positive charged surface: 234.294	Negative charged surface: 227.04	Volume: 250.375
Hydrophobic surface: 358.626	Hydrophilic surface: 107.321

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

search links for this molecule:

Parent related molecule:

MMs03283663
PUBCHEM-ZINC05487807