MMsINC Database Search


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MMsINC code: MMs01035507

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1cc(ccc1)-c1oc(C)c(n1)Cn1c(ccc1C(OC)=O)-c1occc1

InChI:

InChI=1/C21H17ClN2O4/c1-13-16(23-20(28-13)14-5-3-6-15(22)11-14)12-24-17(19-7-4-10-27-19)8-9-18(24)21(25)26-2/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5572 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -6.68808	SlogP: 5.46622	Reactive groups: 0

Topological Properties
Globularity: 0.0868759	Sterimol/B1: 2.31945	Sterimol/B2: 3.69722	Sterimol/B3: 3.76405
Sterimol/B4: 8.93433	Sterimol/L: 15.7768

Surface and Volume Properties
Accessible surface: 602.765	Positive charged surface: 321.896	Negative charged surface: 280.868	Volume: 359
Hydrophobic surface: 535.561	Hydrophilic surface: 67.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.