MMsINC Database Search


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MMsINC code: MMs00518202

Type: Neutral
Formula: C₂₄H₂₉NO₅

SMILES:

O(CC)c1cc(ccc1OCC)CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C24H29NO5/c1-5-28-21-11-8-17(14-22(21)29-6-2)12-13-25-16(4)23(24(27)30-7-3)19-15-18(26)9-10-20(19)25/h8-11,14-15,26H,5-7,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5513 kcal/mol

Physical Properties
Molecular Weight: 411.498 g/mol	logS: -4.81372	SlogP: 5.13849	Reactive groups: 0

Topological Properties
Globularity: 0.0353984	Sterimol/B1: 2.5207	Sterimol/B2: 3.40057	Sterimol/B3: 4.03553
Sterimol/B4: 9.10379	Sterimol/L: 19.6413

Surface and Volume Properties
Accessible surface: 762.947	Positive charged surface: 500.786	Negative charged surface: 256.759	Volume: 413.625
Hydrophobic surface: 592.968	Hydrophilic surface: 169.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.