MMsINC Database Search


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MMsINC code: MMs02714682

Type: Neutral
Formula: C₂₄H₂₇NO₅

SMILES:

o1c(ccc1-c1ccccc1)C1C(C(OCC)=O)=C(N(C)C(C)=C1C(OCC)=O)C

InChI:

InChI=1/C24H27NO5/c1-6-28-23(26)20-15(3)25(5)16(4)21(24(27)29-7-2)22(20)19-14-13-18(30-19)17-11-9-8-10-12-17/h8-14,22H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6734 kcal/mol

Physical Properties
Molecular Weight: 409.482 g/mol	logS: -6.13535	SlogP: 4.6498	Reactive groups: 0

Topological Properties
Globularity: 0.248878	Sterimol/B1: 2.32242	Sterimol/B2: 3.95418	Sterimol/B3: 5.78595
Sterimol/B4: 11.6293	Sterimol/L: 15.1169

Surface and Volume Properties
Accessible surface: 668.82	Positive charged surface: 448.024	Negative charged surface: 220.796	Volume: 402.125
Hydrophobic surface: 576.593	Hydrophilic surface: 92.227

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.