MMsINC Database Search


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MMsINC code: MMs01408260

Type: Neutral
Formula: C₁₉H₂₀ClNO₅

SMILES:

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

InChI:

InChI=1/C19H20ClNO5/c1-3-25-16-9-6-14(10-17(16)24-2)19(23)26-12-18(22)21-11-13-4-7-15(20)8-5-13/h4-10H,3,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1467 kcal/mol

Physical Properties
Molecular Weight: 377.824 g/mol	logS: -4.86934	SlogP: 3.4869	Reactive groups: 0

Topological Properties
Globularity: 0.0218258	Sterimol/B1: 2.56167	Sterimol/B2: 3.61829	Sterimol/B3: 3.6188
Sterimol/B4: 7.86069	Sterimol/L: 22.2988

Surface and Volume Properties
Accessible surface: 680.034	Positive charged surface: 420.401	Negative charged surface: 259.632	Volume: 346.25
Hydrophobic surface: 549.294	Hydrophilic surface: 130.74

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.