MMsINC Database Search


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MMsINC code: MMs03005485

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1ccc(NC(Oc2cc3c(n(CC)c(C)c3C(OCC)=O)cc2)=O)cc1

InChI:

InChI=1/C21H21ClN2O4/c1-4-24-13(3)19(20(25)27-5-2)17-12-16(10-11-18(17)24)28-21(26)23-15-8-6-14(22)7-9-15/h6-12H,4-5H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4153 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.66386	SlogP: 5.67702	Reactive groups: 0

Topological Properties
Globularity: 0.0843134	Sterimol/B1: 2.44372	Sterimol/B2: 3.01503	Sterimol/B3: 5.06493
Sterimol/B4: 10.3901	Sterimol/L: 17.7444

Surface and Volume Properties
Accessible surface: 696.162	Positive charged surface: 385.732	Negative charged surface: 305.56	Volume: 371.625
Hydrophobic surface: 559.647	Hydrophilic surface: 136.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.