MMsINC Database Search


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MMsINC code: MMs01766422

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2cc(ccc2OC1)C(Cc1ccccc1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H21NO4/c27-24-20-8-4-5-9-21(20)25(28)26(24)13-12-19(14-17-6-2-1-3-7-17)18-10-11-22-23(15-18)30-16-29-22/h1-11,15,19H,12-14,16H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4642 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -5.93835	SlogP: 4.42787	Reactive groups: 0

Topological Properties
Globularity: 0.0872797	Sterimol/B1: 2.76479	Sterimol/B2: 3.97054	Sterimol/B3: 4.30555
Sterimol/B4: 9.49907	Sterimol/L: 17.2668

Surface and Volume Properties
Accessible surface: 659.956	Positive charged surface: 388.785	Negative charged surface: 271.171	Volume: 381.625
Hydrophobic surface: 530.175	Hydrophilic surface: 129.781

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.