MMsINC Database Search


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MMsINC code: MMs02604622

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

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

InChI:

InChI=1/C17H14ClNO4/c1-8(2)22-17(21)11-7-13-15(20)12-6-10(18)4-5-14(12)23-16(13)19-9(11)3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1213 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -5.14359	SlogP: 3.94532	Reactive groups: 0

Topological Properties
Globularity: 0.0307555	Sterimol/B1: 2.30406	Sterimol/B2: 3.27936	Sterimol/B3: 3.42305
Sterimol/B4: 8.0795	Sterimol/L: 16.727

Surface and Volume Properties
Accessible surface: 561.804	Positive charged surface: 306.539	Negative charged surface: 255.265	Volume: 293
Hydrophobic surface: 437.005	Hydrophilic surface: 124.799

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.