MMsINC Database Search


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MMsINC code: MMs01351832

Type: Neutral
Formula: C₂₅H₂₉NO₅

SMILES:

o1nc(C)c(COc2ccc(cc2OC)C(OCc2ccc(cc2)C(C)(C)C)=O)c1C

InChI:

InChI=1/C25H29NO5/c1-16-21(17(2)31-26-16)15-29-22-12-9-19(13-23(22)28-6)24(27)30-14-18-7-10-20(11-8-18)25(3,4)5/h7-13H,14-15H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.482 kcal/mol

Physical Properties
Molecular Weight: 423.509 g/mol	logS: -6.69588	SlogP: 6.06634	Reactive groups: 0

Topological Properties
Globularity: 0.0628301	Sterimol/B1: 2.06729	Sterimol/B2: 2.68823	Sterimol/B3: 7.16166
Sterimol/B4: 8.2229	Sterimol/L: 20.6135

Surface and Volume Properties
Accessible surface: 770.435	Positive charged surface: 491.811	Negative charged surface: 278.623	Volume: 419.5
Hydrophobic surface: 634.222	Hydrophilic surface: 136.213

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.