MMsINC Database Search


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MMsINC code: MMs02045764

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(ccc(O)c2CN(C)C)C=1C)=O

InChI:

InChI=1/C19H18ClNO3/c1-11-14-8-9-16(22)15(10-21(2)3)18(14)24-19(23)17(11)12-4-6-13(20)7-5-12/h4-9,22H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.567 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.12268	SlogP: 4.2233	Reactive groups: 0

Topological Properties
Globularity: 0.0653174	Sterimol/B1: 3.01719	Sterimol/B2: 3.18951	Sterimol/B3: 3.77198
Sterimol/B4: 7.02517	Sterimol/L: 16.496

Surface and Volume Properties
Accessible surface: 565.724	Positive charged surface: 333.951	Negative charged surface: 231.773	Volume: 318.375
Hydrophobic surface: 482.88	Hydrophilic surface: 82.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02045765
IFLAB-ZINC04353827