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MMsINC code: MMs00196171

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(C1=O)c1ccc(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C25H21NO4/c1-15-3-7-17(8-4-15)22-21(23(28)18-9-5-16(2)6-10-18)24(29)25(30)26(22)19-11-13-20(27)14-12-19/h3-14,22,27,29H,1-2H3/t22-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.036 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.27235	SlogP: 4.88744	Reactive groups: 1

Topological Properties
Globularity: 0.217247	Sterimol/B1: 2.11475	Sterimol/B2: 4.43321	Sterimol/B3: 5.54492
Sterimol/B4: 9.82581	Sterimol/L: 16.2998

Surface and Volume Properties
Accessible surface: 659.848	Positive charged surface: 371.555	Negative charged surface: 288.293	Volume: 385
Hydrophobic surface: 506.313	Hydrophilic surface: 153.535

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00196173
ASINEX-ZINC00858188