MMsINC Database Search


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MMsINC code: MMs01317695

Type: Neutral
Formula: C₁₅H₂₀ClNO₄

SMILES:

Clc1cc(NC(=O)COC(=O)C(CC)CC)c(OC)cc1

InChI:

InChI=1/C15H20ClNO4/c1-4-10(5-2)15(19)21-9-14(18)17-12-8-11(16)6-7-13(12)20-3/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7385 kcal/mol

Physical Properties
Molecular Weight: 313.781 g/mol	logS: -4.22115	SlogP: 3.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0633744	Sterimol/B1: 2.42005	Sterimol/B2: 4.07334	Sterimol/B3: 5.21723
Sterimol/B4: 6.26493	Sterimol/L: 15.7096

Surface and Volume Properties
Accessible surface: 584.772	Positive charged surface: 375.519	Negative charged surface: 209.254	Volume: 294.25
Hydrophobic surface: 466.095	Hydrophilic surface: 118.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.