MMsINC Database Search


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MMsINC code: MMs00624334

Type: Neutral
Formula: C₁₈H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)N(CC(O)COc1ccc(OC)cc1)C

InChI:

InChI=1/C18H20ClNO4/c1-20(18(22)13-3-5-14(19)6-4-13)11-15(21)12-24-17-9-7-16(23-2)8-10-17/h3-10,15,21H,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.338 kcal/mol

Physical Properties
Molecular Weight: 349.814 g/mol	logS: -3.85187	SlogP: 2.8605	Reactive groups: 0

Topological Properties
Globularity: 0.0360672	Sterimol/B1: 2.46739	Sterimol/B2: 2.52138	Sterimol/B3: 4.50335
Sterimol/B4: 5.50172	Sterimol/L: 21.6832

Surface and Volume Properties
Accessible surface: 614.381	Positive charged surface: 374.054	Negative charged surface: 240.326	Volume: 325.375
Hydrophobic surface: 534.161	Hydrophilic surface: 80.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.