MMsINC Database Search


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MMsINC code: MMs00135588

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₅

SMILES:

Clc1cc(cc(OCC)c1O)C1NC(=O)NC(C)=C1C(OC)=O

InChI:

InChI=1/C15H17ClN2O5/c1-4-23-10-6-8(5-9(16)13(10)19)12-11(14(20)22-3)7(2)17-15(21)18-12/h5-6,12,19H,4H2,1-3H3,(H2,17,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2097 kcal/mol

Physical Properties
Molecular Weight: 340.763 g/mol	logS: -3.26749	SlogP: 2.3407	Reactive groups: 0

Topological Properties
Globularity: 0.16021	Sterimol/B1: 2.81687	Sterimol/B2: 4.58008	Sterimol/B3: 5.20816
Sterimol/B4: 6.69588	Sterimol/L: 13.5551

Surface and Volume Properties
Accessible surface: 539.489	Positive charged surface: 336.352	Negative charged surface: 203.137	Volume: 291.625
Hydrophobic surface: 354.616	Hydrophilic surface: 184.873

Pharmacophoric Properties
Hydrogen bond donors: 3	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.