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MMsINC code: MMs01958770

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)Nc2ncc(cc2)C)C1=O

InChI:

InChI=1/C21H18N2O4/c1-11-4-5-19(22-9-11)23-20(24)7-16-13(3)15-6-14-12(2)10-26-17(14)8-18(15)27-21(16)25/h4-6,8-10H,7H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6339 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.80873	SlogP: 4.16594	Reactive groups: 0

Topological Properties
Globularity: 0.0879452	Sterimol/B1: 2.24308	Sterimol/B2: 4.1015	Sterimol/B3: 4.67348
Sterimol/B4: 6.93858	Sterimol/L: 18.8122

Surface and Volume Properties
Accessible surface: 621.475	Positive charged surface: 375.338	Negative charged surface: 240.653	Volume: 337.25
Hydrophobic surface: 504.021	Hydrophilic surface: 117.454

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.