MMsINC Database Search


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MMsINC code: MMs01390827

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1ccc(OCC(=O)NCCOc2ccccc2OC)cc1

InChI:

InChI=1/C17H18ClNO4/c1-21-15-4-2-3-5-16(15)22-11-10-19-17(20)12-23-14-8-6-13(18)7-9-14/h2-9H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7745 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.23722	SlogP: 2.9226	Reactive groups: 0

Topological Properties
Globularity: 0.0494459	Sterimol/B1: 2.04555	Sterimol/B2: 2.12089	Sterimol/B3: 4.78761
Sterimol/B4: 7.93958	Sterimol/L: 19.0374

Surface and Volume Properties
Accessible surface: 624.872	Positive charged surface: 379.15	Negative charged surface: 245.722	Volume: 311.125
Hydrophobic surface: 556.14	Hydrophilic surface: 68.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.