MMsINC Database Search


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MMsINC code: MMs02808902

Type: Neutral
Formula: C₂₄H₂₉NO₃

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(=O)CC)c1C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C24H29NO3/c1-6-22(27)24-17(5)25(21-10-8-18(26)14-20(21)24)11-12-28-23-13-16(4)7-9-19(23)15(2)3/h7-10,13-15,26H,6,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2252 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -5.54382	SlogP: 6.02524	Reactive groups: 0

Topological Properties
Globularity: 0.151207	Sterimol/B1: 2.37144	Sterimol/B2: 4.50624	Sterimol/B3: 6.07395
Sterimol/B4: 8.07717	Sterimol/L: 17.4356

Surface and Volume Properties
Accessible surface: 695.559	Positive charged surface: 456.925	Negative charged surface: 233.228	Volume: 392.25
Hydrophobic surface: 554.821	Hydrophilic surface: 140.738

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.