MMsINC Database Search


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MMsINC code: MMs03024841

Type: Neutral
Formula: C₁₃H₁₀ClNO₄

SMILES:

ClC(=O)C1=CN(c2c(cc3OCOc3c2)C1=O)CC

InChI:

InChI=1/C13H10ClNO4/c1-2-15-5-8(13(14)17)12(16)7-3-10-11(4-9(7)15)19-6-18-10/h3-5H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0849 kcal/mol

Physical Properties
Molecular Weight: 279.679 g/mol	logS: -3.4831	SlogP: 2.3527	Reactive groups: 1

Topological Properties
Globularity: 0.0497361	Sterimol/B1: 2.05548	Sterimol/B2: 2.56098	Sterimol/B3: 3.40582
Sterimol/B4: 8.73044	Sterimol/L: 13.4266

Surface and Volume Properties
Accessible surface: 459.263	Positive charged surface: 253.452	Negative charged surface: 205.811	Volume: 231.5
Hydrophobic surface: 233.564	Hydrophilic surface: 225.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.