MMsINC Database Search


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MMsINC code: MMs02795549

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

O(C(CC)C(OC)=O)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C24H27NO6/c1-6-21(23(26)29-5)31-18-12-13-20-19(14-18)22(24(27)30-7-2)15(3)25(20)16-8-10-17(28-4)11-9-16/h8-14,21H,6-7H2,1-5H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.624 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -5.45289	SlogP: 4.45462	Reactive groups: 0

Topological Properties
Globularity: 0.0883193	Sterimol/B1: 2.4417	Sterimol/B2: 4.26908	Sterimol/B3: 6.11516
Sterimol/B4: 11.6095	Sterimol/L: 18.0701

Surface and Volume Properties
Accessible surface: 752.695	Positive charged surface: 512.699	Negative charged surface: 234.759	Volume: 412.125
Hydrophobic surface: 616.327	Hydrophilic surface: 136.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.