MMsINC Database Search


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MMsINC code: MMs02723656

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)C2N(CCC2)C(OC(C)(C)C)=O)c(OC)cc1

InChI:

InChI=1/C17H23ClN2O4/c1-17(2,3)24-16(22)20-9-5-6-13(20)15(21)19-12-10-11(18)7-8-14(12)23-4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8473 kcal/mol

Physical Properties
Molecular Weight: 354.834 g/mol	logS: -4.04905	SlogP: 3.6866	Reactive groups: 0

Topological Properties
Globularity: 0.168466	Sterimol/B1: 3.16229	Sterimol/B2: 3.34284	Sterimol/B3: 7.76193
Sterimol/B4: 7.93045	Sterimol/L: 14.9474

Surface and Volume Properties
Accessible surface: 622.321	Positive charged surface: 415.29	Negative charged surface: 207.031	Volume: 331.5
Hydrophobic surface: 526.693	Hydrophilic surface: 95.628

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.