MMsINC Database Search


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MMsINC code: MMs01002716

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

o1cccc1Cn1c2c(cc(O)c(c2)-c2cc(C)c(cc2)C)c(C(OCC)=O)c1C

InChI:

InChI=1/C25H25NO4/c1-5-29-25(28)24-17(4)26(14-19-7-6-10-30-19)22-12-20(23(27)13-21(22)24)18-9-8-15(2)16(3)11-18/h6-13,27H,5,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.326 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.12286	SlogP: 6.02356	Reactive groups: 0

Topological Properties
Globularity: 0.108784	Sterimol/B1: 2.23464	Sterimol/B2: 2.88781	Sterimol/B3: 5.36701
Sterimol/B4: 9.70712	Sterimol/L: 17.4145

Surface and Volume Properties
Accessible surface: 709.39	Positive charged surface: 413.807	Negative charged surface: 286.152	Volume: 398.625
Hydrophobic surface: 595.191	Hydrophilic surface: 114.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.