MMsINC Database Search


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MMsINC code: MMs00734158

Type: Ionized
Formula: C₁₆H₁₇ClNO₃-

SMILES:

Clc1ccc(cc1)-c1n(CCOC)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H18ClNO3/c1-21-11-10-18-14(7-9-16(19)20)6-8-15(18)12-2-4-13(17)5-3-12/h2-6,8H,7,9-11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3906 kcal/mol

Physical Properties
Molecular Weight: 306.769 g/mol	logS: -3.32038	SlogP: 2.40377	Reactive groups: 0

Topological Properties
Globularity: 0.120913	Sterimol/B1: 2.39774	Sterimol/B2: 3.41388	Sterimol/B3: 3.56465
Sterimol/B4: 9.01956	Sterimol/L: 15.9744

Surface and Volume Properties
Accessible surface: 552.917	Positive charged surface: 311.775	Negative charged surface: 241.142	Volume: 290.75
Hydrophobic surface: 442.904	Hydrophilic surface: 110.013

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00734157
CHEMBRIDGE-ZINC02881531