MMsINC Database Search


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MMsINC code: MMs02795559

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

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

InChI:

InChI=1/C24H27NO6/c1-6-29-18-10-8-17(9-11-18)25-15(3)22(24(27)30-7-2)20-14-19(12-13-21(20)25)31-16(4)23(26)28-5/h8-14,16H,6-7H2,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.712 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -5.57833	SlogP: 4.45462	Reactive groups: 0

Topological Properties
Globularity: 0.0416522	Sterimol/B1: 3.73677	Sterimol/B2: 3.83524	Sterimol/B3: 4.13677
Sterimol/B4: 9.24063	Sterimol/L: 20.8079

Surface and Volume Properties
Accessible surface: 769.087	Positive charged surface: 508.649	Negative charged surface: 254.898	Volume: 412.25
Hydrophobic surface: 612.768	Hydrophilic surface: 156.319

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.