MMsINC Database Search


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MMsINC code: MMs01782716

Type: Neutral
Formula: C₂₄H₂₃NO₅

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)Nc2ccc(OC)cc2)C1=O

InChI:

InChI=1/C24H23NO5/c1-13-15(3)29-21-12-22-20(11-19(13)21)14(2)18(24(27)30-22)9-10-23(26)25-16-5-7-17(28-4)8-6-16/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.538 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -6.84083	SlogP: 5.16964	Reactive groups: 0

Topological Properties
Globularity: 0.0250561	Sterimol/B1: 2.01078	Sterimol/B2: 3.03839	Sterimol/B3: 3.90976
Sterimol/B4: 7.12783	Sterimol/L: 23.6258

Surface and Volume Properties
Accessible surface: 698.091	Positive charged surface: 431.731	Negative charged surface: 260.554	Volume: 386.125
Hydrophobic surface: 582.011	Hydrophilic surface: 116.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.