MMsINC Database Search


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MMsINC code: MMs01474448

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C21H19ClN2O4/c1-14-19(20(24-28-14)16-5-3-2-4-6-16)21(26)27-13-18(25)23-12-11-15-7-9-17(22)10-8-15/h2-10H,11-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0353 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -5.85776	SlogP: 3.81909	Reactive groups: 0

Topological Properties
Globularity: 0.0362174	Sterimol/B1: 2.20781	Sterimol/B2: 3.59687	Sterimol/B3: 4.14522
Sterimol/B4: 10.3241	Sterimol/L: 19.9288

Surface and Volume Properties
Accessible surface: 695.91	Positive charged surface: 346.495	Negative charged surface: 349.415	Volume: 365.625
Hydrophobic surface: 585.203	Hydrophilic surface: 110.707

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.