MMsINC Database Search


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MMsINC code: MMs00525242

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H29NO4/c1-6-28-23(27)22-16(2)25(21-12-9-18(26)15-20(21)22)13-14-29-19-10-7-17(8-11-19)24(3,4)5/h7-12,15,26H,6,13-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9192 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -6.09347	SlogP: 5.47492	Reactive groups: 0

Topological Properties
Globularity: 0.100997	Sterimol/B1: 2.21346	Sterimol/B2: 3.23687	Sterimol/B3: 5.98568
Sterimol/B4: 10.1936	Sterimol/L: 17.9947

Surface and Volume Properties
Accessible surface: 723.269	Positive charged surface: 458.057	Negative charged surface: 259.459	Volume: 404
Hydrophobic surface: 555.505	Hydrophilic surface: 167.764

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.