MMsINC Database Search


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MMsINC code: MMs01892938

Type: Neutral
Formula: C₁₉H₁₈ClNO₅

SMILES:

Clc1ccccc1C(O\N=C\1/c2c(oc(C(OCC)=O)c2C)CCC/1)=O

InChI:

InChI=1/C19H18ClNO5/c1-3-24-19(23)17-11(2)16-14(9-6-10-15(16)25-17)21-26-18(22)12-7-4-5-8-13(12)20/h4-5,7-8H,3,6,9-10H2,1-2H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.574 kcal/mol

Physical Properties
Molecular Weight: 375.808 g/mol	logS: -5.75677	SlogP: 4.31549	Reactive groups: 0

Topological Properties
Globularity: 0.0609065	Sterimol/B1: 2.74629	Sterimol/B2: 3.12582	Sterimol/B3: 3.81032
Sterimol/B4: 9.60486	Sterimol/L: 16.2775

Surface and Volume Properties
Accessible surface: 623.491	Positive charged surface: 373.435	Negative charged surface: 250.055	Volume: 333.125
Hydrophobic surface: 508.124	Hydrophilic surface: 115.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.