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MMsINC code: MMs03067316

Type: Ionized
Formula: C₁₈H₁₅ClNO₄-

SMILES:

Clc1c2[nH]c(-c3cc(OC)c(OC)cc3)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO4/c1-23-14-7-6-10(8-15(14)24-2)17-12(9-16(21)22)11-4-3-5-13(19)18(11)20-17/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5565 kcal/mol

Physical Properties
Molecular Weight: 344.774 g/mol	logS: -5.19633	SlogP: 2.79787	Reactive groups: 0

Topological Properties
Globularity: 0.059501	Sterimol/B1: 3.29143	Sterimol/B2: 3.93656	Sterimol/B3: 4.01232
Sterimol/B4: 6.97161	Sterimol/L: 16.0607

Surface and Volume Properties
Accessible surface: 558.67	Positive charged surface: 323.53	Negative charged surface: 230.77	Volume: 310.25
Hydrophobic surface: 464.237	Hydrophilic surface: 94.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03067315
PUBCHEM-ZINC03742400