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MMsINC code: MMs01410850

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₇

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)NCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C18H17ClN2O7/c1-26-15-6-3-11(7-16(15)27-2)9-20-17(22)10-28-18(23)13-5-4-12(19)8-14(13)21(24)25/h3-8H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.852 kcal/mol

Physical Properties
Molecular Weight: 408.794 g/mol	logS: -5.33236	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.0328669	Sterimol/B1: 2.91703	Sterimol/B2: 3.35832	Sterimol/B3: 4.08169
Sterimol/B4: 7.23319	Sterimol/L: 21.5467

Surface and Volume Properties
Accessible surface: 683.349	Positive charged surface: 396.538	Negative charged surface: 286.811	Volume: 349.5
Hydrophobic surface: 512.199	Hydrophilic surface: 171.15

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.