MMsINC Database Search


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MMsINC code: MMs00723667

Type: Neutral
Formula: C₂₁H₂₂ClNO₄

SMILES:

Clc1ccccc1COCCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C21H22ClNO4/c1-3-27-21(25)20-14(2)23(19-9-8-16(24)12-17(19)20)10-11-26-13-15-6-4-5-7-18(15)22/h4-9,12,24H,3,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1493 kcal/mol

Physical Properties
Molecular Weight: 387.863 g/mol	logS: -4.874	SlogP: 5.23502	Reactive groups: 0

Topological Properties
Globularity: 0.0744323	Sterimol/B1: 2.16556	Sterimol/B2: 3.70951	Sterimol/B3: 5.16703
Sterimol/B4: 9.47779	Sterimol/L: 18.6374

Surface and Volume Properties
Accessible surface: 690.529	Positive charged surface: 390.91	Negative charged surface: 294.938	Volume: 365.5
Hydrophobic surface: 571.081	Hydrophilic surface: 119.448

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.