MMsINC Database Search


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MMsINC code: MMs02740050

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1cc(C(NC(=O)CC)c2cc3OCOc3cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H17ClN2O4/c1-2-17(24)23-18(11-5-6-15-16(8-11)27-10-26-15)13-9-14(21)12-4-3-7-22-19(12)20(13)25/h3-9,18,25H,2,10H2,1H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9544 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -4.42402	SlogP: 4.0336	Reactive groups: 0

Topological Properties
Globularity: 0.183041	Sterimol/B1: 2.37525	Sterimol/B2: 3.17571	Sterimol/B3: 5.70249
Sterimol/B4: 11.4548	Sterimol/L: 13.9519

Surface and Volume Properties
Accessible surface: 611.801	Positive charged surface: 365.753	Negative charged surface: 241.221	Volume: 338.75
Hydrophobic surface: 453.772	Hydrophilic surface: 158.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.