MMsINC Database Search


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MMsINC code: MMs01527731

Type: Neutral
Formula: C₁₄H₁₆ClNO₅

SMILES:

ClCC(=O)Nc1cc(cc(c1)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C14H16ClNO5/c1-3-20-13(18)9-5-10(14(19)21-4-2)7-11(6-9)16-12(17)8-15/h5-7H,3-4,8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0362 kcal/mol

Physical Properties
Molecular Weight: 313.737 g/mol	logS: -3.77013	SlogP: 2.2173	Reactive groups: 1

Topological Properties
Globularity: 0.0242289	Sterimol/B1: 2.47603	Sterimol/B2: 2.54791	Sterimol/B3: 3.02981
Sterimol/B4: 9.66038	Sterimol/L: 15.977

Surface and Volume Properties
Accessible surface: 585.956	Positive charged surface: 361.278	Negative charged surface: 224.677	Volume: 280.875
Hydrophobic surface: 345.342	Hydrophilic surface: 240.614

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.