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MMsINC code: MMs03663686

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O(C)c1cc(ccc1)C1N(Cc2ccccc2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C25H21NO4/c1-30-20-14-8-13-19(15-20)22-21(23(27)18-11-6-3-7-12-18)24(28)25(29)26(22)16-17-9-4-2-5-10-17/h2-15,22,28H,16H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8006 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -5.68088	SlogP: 4.8356	Reactive groups: 1

Topological Properties
Globularity: 0.359262	Sterimol/B1: 2.48188	Sterimol/B2: 3.13914	Sterimol/B3: 7.65254
Sterimol/B4: 9.96319	Sterimol/L: 14.6518

Surface and Volume Properties
Accessible surface: 660.051	Positive charged surface: 388.645	Negative charged surface: 271.406	Volume: 384.5
Hydrophobic surface: 543.791	Hydrophilic surface: 116.26

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

MMs03663688
PUBCHEM-ZINC06294955