MMsINC Database Search


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MMsINC code: MMs01612170

Type: Neutral
Formula: C₁₉H₁₈ClNO₇

SMILES:

Clc1cc(cc(OC)c1OC)C(OCC(=O)Nc1cc2OCCOc2cc1)=O

InChI:

InChI=1/C19H18ClNO7/c1-24-16-8-11(7-13(20)18(16)25-2)19(23)28-10-17(22)21-12-3-4-14-15(9-12)27-6-5-26-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.878 kcal/mol

Physical Properties
Molecular Weight: 407.806 g/mol	logS: -4.84769	SlogP: 2.9239	Reactive groups: 0

Topological Properties
Globularity: 0.0146692	Sterimol/B1: 2.01467	Sterimol/B2: 3.10753	Sterimol/B3: 3.3478
Sterimol/B4: 7.68745	Sterimol/L: 20.5337

Surface and Volume Properties
Accessible surface: 669.045	Positive charged surface: 459.045	Negative charged surface: 210	Volume: 352.125
Hydrophobic surface: 549.205	Hydrophilic surface: 119.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.