MMsINC Database Search


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MMsINC code: MMs00508112

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(CCn1c2c(cc(O)c3c2cccc3)c(C(OCC)=O)c1C)c1ccccc1C

InChI:

InChI=1/C25H25NO4/c1-4-29-25(28)23-17(3)26(13-14-30-22-12-8-5-9-16(22)2)24-19-11-7-6-10-18(19)21(27)15-20(23)24/h5-12,15,27H,4,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.223 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -6.11224	SlogP: 5.63904	Reactive groups: 0

Topological Properties
Globularity: 0.0952558	Sterimol/B1: 2.44341	Sterimol/B2: 3.11573	Sterimol/B3: 5.59503
Sterimol/B4: 9.55386	Sterimol/L: 18.3835

Surface and Volume Properties
Accessible surface: 709.089	Positive charged surface: 424.208	Negative charged surface: 269.764	Volume: 398.75
Hydrophobic surface: 604.355	Hydrophilic surface: 104.734

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.