MMsINC Database Search


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MMsINC code: MMs02604644

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCC(C)C)=O)cc1C

InChI:

InChI=1/C19H18ClNO4/c1-9(2)8-24-19(23)12-6-14-17(22)13-7-15(20)10(3)5-16(13)25-18(14)21-11(12)4/h5-7,9H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8838 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -5.38039	SlogP: 4.50134	Reactive groups: 0

Topological Properties
Globularity: 0.0199197	Sterimol/B1: 2.88527	Sterimol/B2: 3.51719	Sterimol/B3: 4.89202
Sterimol/B4: 6.28574	Sterimol/L: 18.2534

Surface and Volume Properties
Accessible surface: 605.676	Positive charged surface: 354.329	Negative charged surface: 251.347	Volume: 325
Hydrophobic surface: 475.218	Hydrophilic surface: 130.458

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.