MMsINC Database Search


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MMsINC code: MMs02836614

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C)C(=O)N(C1=O)c1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C21H19ClN2O4/c1-3-10-28-21(27)14-7-5-9-16(12-14)24-19(25)17(22)18(20(24)26)23-15-8-4-6-13(2)11-15/h4-9,11-12,23H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.914 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.39476	SlogP: 4.10642	Reactive groups: 1

Topological Properties
Globularity: 0.0253661	Sterimol/B1: 3.2078	Sterimol/B2: 3.81857	Sterimol/B3: 4.4501
Sterimol/B4: 6.19548	Sterimol/L: 21.9868

Surface and Volume Properties
Accessible surface: 678.884	Positive charged surface: 370.451	Negative charged surface: 308.433	Volume: 364.375
Hydrophobic surface: 543.124	Hydrophilic surface: 135.76

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.