MMsINC Database Search


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MMsINC code: MMs02574916

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(NC(=O)COC(=O)COc2cc(C)c(cc2)C)ccc1C

InChI:

InChI=1/C19H20ClNO4/c1-12-5-7-16(8-14(12)3)24-11-19(23)25-10-18(22)21-15-6-4-13(2)17(20)9-15/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)=101.103 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.68246	SlogP: 3.82596	Reactive groups: 1

Topological Properties
Globularity: 0.00919675	Sterimol/B1: 2.5485	Sterimol/B2: 2.9926	Sterimol/B3: 3.18727
Sterimol/B4: 5.75243	Sterimol/L: 21.3632

Surface and Volume Properties
Accessible surface: 657.26	Positive charged surface: 371.025	Negative charged surface: 286.234	Volume: 338.25
Hydrophobic surface: 557.582	Hydrophilic surface: 99.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.