MMsINC Database Search


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MMsINC code: MMs02604642

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCC(C)C)=O)cc1

InChI:

InChI=1/C18H16ClNO4/c1-9(2)8-23-18(22)12-7-14-16(21)13-6-11(19)4-5-15(13)24-17(14)20-10(12)3/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2711 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.21992	SlogP: 4.19292	Reactive groups: 0

Topological Properties
Globularity: 0.0227771	Sterimol/B1: 2.19294	Sterimol/B2: 2.9689	Sterimol/B3: 3.14313
Sterimol/B4: 9.1061	Sterimol/L: 17.2729

Surface and Volume Properties
Accessible surface: 588.325	Positive charged surface: 331.965	Negative charged surface: 256.36	Volume: 310.625
Hydrophobic surface: 459.341	Hydrophilic surface: 128.984

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.