MMsINC Database Search


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MMsINC code: MMs01588359

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅

SMILES:

Clc1cc(N)c(cc1)C(OC(C(=O)NCc1cc2OCOc2cc1)C)=O

InChI:

InChI=1/C18H17ClN2O5/c1-10(26-18(23)13-4-3-12(19)7-14(13)20)17(22)21-8-11-2-5-15-16(6-11)25-9-24-15/h2-7,10H,8-9,20H2,1H3,(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8836 kcal/mol

Physical Properties
Molecular Weight: 376.796 g/mol	logS: -4.44456	SlogP: 2.779	Reactive groups: 0

Topological Properties
Globularity: 0.0526377	Sterimol/B1: 1.969	Sterimol/B2: 4.20634	Sterimol/B3: 4.22206
Sterimol/B4: 5.64698	Sterimol/L: 20.5987

Surface and Volume Properties
Accessible surface: 638.704	Positive charged surface: 372.72	Negative charged surface: 265.984	Volume: 330.75
Hydrophobic surface: 444.353	Hydrophilic surface: 194.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.