MMsINC Database Search


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MMsINC code: MMs01782989

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O1c2c(C(=CC1=O)CC)c(OCC(=O)c1c3cc(OC)ccc3n(C)c1C)cc(c2)C

InChI:

InChI=1/C25H25NO5/c1-6-16-11-23(28)31-22-10-14(2)9-21(25(16)22)30-13-20(27)24-15(3)26(4)19-8-7-17(29-5)12-18(19)24/h7-12H,6,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.978 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.78785	SlogP: 5.13704	Reactive groups: 0

Topological Properties
Globularity: 0.191426	Sterimol/B1: 3.01332	Sterimol/B2: 3.26283	Sterimol/B3: 7.70903
Sterimol/B4: 8.1579	Sterimol/L: 17.6144

Surface and Volume Properties
Accessible surface: 691.091	Positive charged surface: 445.453	Negative charged surface: 241.07	Volume: 406.625
Hydrophobic surface: 576.262	Hydrophilic surface: 114.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.