MMsINC Database Search


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MMsINC code: MMs00147128

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4cc(OC)cc(OC)c4)cc3C)C1=O)cccc2

InChI:

InChI=1/C25H21NO5/c1-15-10-18(26-24(27)17-11-19(29-2)14-20(12-17)30-3)8-9-21(15)22-13-16-6-4-5-7-23(16)31-25(22)28/h4-14H,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.324 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -7.09316	SlogP: 4.72412	Reactive groups: 0

Topological Properties
Globularity: 0.0234008	Sterimol/B1: 2.30036	Sterimol/B2: 2.50807	Sterimol/B3: 4.44129
Sterimol/B4: 7.27175	Sterimol/L: 21.6084

Surface and Volume Properties
Accessible surface: 702.786	Positive charged surface: 445.91	Negative charged surface: 256.876	Volume: 390.375
Hydrophobic surface: 599.235	Hydrophilic surface: 103.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.