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MMsINC code: MMs01023144

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(ccc3OCN(Cc23)c2cc(ccc2)C(O)=O)C(C)=C(CC)C1=O

InChI:

InChI=1/C21H19NO5/c1-3-15-12(2)16-7-8-18-17(19(16)27-21(15)25)10-22(11-26-18)14-6-4-5-13(9-14)20(23)24/h4-9H,3,10-11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.892 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.203	SlogP: 4.1102	Reactive groups: 0

Topological Properties
Globularity: 0.019014	Sterimol/B1: 2.39461	Sterimol/B2: 2.87347	Sterimol/B3: 3.5162
Sterimol/B4: 7.46444	Sterimol/L: 18.7135

Surface and Volume Properties
Accessible surface: 597.116	Positive charged surface: 358.966	Negative charged surface: 238.15	Volume: 334.625
Hydrophobic surface: 403.326	Hydrophilic surface: 193.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01023145
CHEMDIV-ZINC06785152