MMsINC Database Search


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MMsINC code: MMs01499818

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(O)C)c2C)c(OC)cc1

InChI:

InChI=1/C18H21ClN2O5/c1-9-16(11(3)22)10(2)20-17(9)18(24)26-8-15(23)21-13-7-12(19)5-6-14(13)25-4/h5-7,11,20,22H,8H2,1-4H3,(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2618 kcal/mol

Physical Properties
Molecular Weight: 380.828 g/mol	logS: -3.71594	SlogP: 3.23784	Reactive groups: 0

Topological Properties
Globularity: 0.0270234	Sterimol/B1: 2.08542	Sterimol/B2: 2.44782	Sterimol/B3: 4.07395
Sterimol/B4: 8.63298	Sterimol/L: 18.7441

Surface and Volume Properties
Accessible surface: 657.053	Positive charged surface: 411.058	Negative charged surface: 245.996	Volume: 345
Hydrophobic surface: 481.495	Hydrophilic surface: 175.558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.