MMsINC Database Search


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MMsINC code: MMs00879110

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCCOC(C)C)=O)c2C)C1

InChI:

InChI=1/C21H24ClNO4/c1-12(2)26-8-9-27-21(25)20-13(3)19-17(23-20)10-15(11-18(19)24)14-4-6-16(22)7-5-14/h4-7,12,15,23H,8-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6454 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -4.28212	SlogP: 4.47099	Reactive groups: 0

Topological Properties
Globularity: 0.0528467	Sterimol/B1: 2.0317	Sterimol/B2: 3.36527	Sterimol/B3: 4.20173
Sterimol/B4: 10.1703	Sterimol/L: 18.4158

Surface and Volume Properties
Accessible surface: 688.152	Positive charged surface: 420.872	Negative charged surface: 267.28	Volume: 370
Hydrophobic surface: 544.222	Hydrophilic surface: 143.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.