MMsINC Database Search


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MMsINC code: MMs03067317

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CC(O)=O

InChI:

InChI=1/C18H16ClNO3/c1-2-23-15-9-4-3-6-12(15)17-13(10-16(21)22)11-7-5-8-14(19)18(11)20-17/h3-9,20H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1586 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -5.21271	SlogP: 4.51407	Reactive groups: 0

Topological Properties
Globularity: 0.321304	Sterimol/B1: 2.18823	Sterimol/B2: 4.78131	Sterimol/B3: 6.65364
Sterimol/B4: 8.90943	Sterimol/L: 13.4737

Surface and Volume Properties
Accessible surface: 556.532	Positive charged surface: 303.038	Negative charged surface: 250.346	Volume: 303.625
Hydrophobic surface: 430.036	Hydrophilic surface: 126.496

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03067318
PUBCHEM-ZINC03742402