MMsINC Database Search


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MMsINC code: MMs03067314

Type: Ionized
Formula: C₁₈H₁₅ClNO₄-

SMILES:

Clc1c2[nH]c(-c3cc(OC)ccc3OC)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO4/c1-23-10-6-7-15(24-2)13(8-10)17-12(9-16(21)22)11-4-3-5-14(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)=70.8555 kcal/mol

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

Topological Properties
Globularity: 0.103212	Sterimol/B1: 3.58116	Sterimol/B2: 4.2799	Sterimol/B3: 4.40468
Sterimol/B4: 6.72636	Sterimol/L: 14.8646

Surface and Volume Properties
Accessible surface: 560.523	Positive charged surface: 317.631	Negative charged surface: 239.179	Volume: 309.75
Hydrophobic surface: 457.8	Hydrophilic surface: 102.723

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

search links for this molecule:

Parent related molecule:

MMs03067313
PUBCHEM-ZINC03742399