MMsINC Database Search


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MMsINC code: MMs01565806

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C)c(CN(C)C)c(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4984 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -4.80923	SlogP: 4.3799	Reactive groups: 1

Topological Properties
Globularity: 0.0850322	Sterimol/B1: 2.2789	Sterimol/B2: 3.90977	Sterimol/B3: 4.48292
Sterimol/B4: 7.61583	Sterimol/L: 15.4983

Surface and Volume Properties
Accessible surface: 562.219	Positive charged surface: 348.07	Negative charged surface: 214.149	Volume: 318.75
Hydrophobic surface: 484.676	Hydrophilic surface: 77.543

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

MMs01565807
ENAMINE-ZINC04930245