MMsINC Database Search


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MMsINC code: MMs01653327

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OC(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)=O

InChI:

InChI=1/C25H21NO5/c1-29-17-12-13-19(22(14-17)30-2)25(28)31-24(16-8-4-3-5-9-16)23(27)20-15-26-21-11-7-6-10-18(20)21/h3-15,24,26H,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.602 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.02442	SlogP: 5.0616	Reactive groups: 0

Topological Properties
Globularity: 0.125989	Sterimol/B1: 2.95451	Sterimol/B2: 4.4185	Sterimol/B3: 5.85996
Sterimol/B4: 8.86277	Sterimol/L: 18.5988

Surface and Volume Properties
Accessible surface: 699.8	Positive charged surface: 437.669	Negative charged surface: 256.743	Volume: 394.625
Hydrophobic surface: 598.002	Hydrophilic surface: 101.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.