MMsINC Database Search


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MMsINC code: MMs02814485

Type: Ionized
Formula: C₁₅H₁₇ClNO₂-

SMILES:

Clc1n(c2c(cccc2)c1C(=O)[O-])CCCCCC

InChI:

InChI=1/C15H18ClNO2/c1-2-3-4-7-10-17-12-9-6-5-8-11(12)13(14(17)16)15(18)19/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9464 kcal/mol

Physical Properties
Molecular Weight: 278.759 g/mol	logS: -4.91883	SlogP: 3.5049	Reactive groups: 0

Topological Properties
Globularity: 0.0562849	Sterimol/B1: 2.37303	Sterimol/B2: 4.19755	Sterimol/B3: 4.9686
Sterimol/B4: 5.72079	Sterimol/L: 15.3564

Surface and Volume Properties
Accessible surface: 523.695	Positive charged surface: 281.404	Negative charged surface: 236.589	Volume: 267.5
Hydrophobic surface: 414.885	Hydrophilic surface: 108.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02814484
PUBCHEM-ZINC01559704