MMsINC Database Search


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MMsINC code: MMs01447553

Type: Neutral
Formula: C₁₉H₂₀ClNO₆

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C19H20ClNO6/c1-24-15-9-17(26-3)16(25-2)8-14(15)19(23)27-11-18(22)21-10-12-4-6-13(20)7-5-12/h4-9H,10-11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.672 kcal/mol

Physical Properties
Molecular Weight: 393.823 g/mol	logS: -4.59251	SlogP: 3.1054	Reactive groups: 0

Topological Properties
Globularity: 0.0245303	Sterimol/B1: 2.53523	Sterimol/B2: 3.61261	Sterimol/B3: 3.62457
Sterimol/B4: 9.62237	Sterimol/L: 21.9619

Surface and Volume Properties
Accessible surface: 694.84	Positive charged surface: 478.639	Negative charged surface: 216.201	Volume: 355.625
Hydrophobic surface: 584.885	Hydrophilic surface: 109.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.