MMsINC Database Search


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MMsINC code: MMs02447446

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

O(C)C1=CC=C2C(=CC1=O)C(N(C(=O)C)C)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C23H27NO6/c1-13(25)24(2)17-9-7-14-11-20(28-4)22(29-5)23(30-6)21(14)15-8-10-19(27-3)18(26)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.496 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -4.0724	SlogP: 2.92827	Reactive groups: 1

Topological Properties
Globularity: 0.219436	Sterimol/B1: 2.57279	Sterimol/B2: 2.84074	Sterimol/B3: 6.48111
Sterimol/B4: 9.68267	Sterimol/L: 14.2876

Surface and Volume Properties
Accessible surface: 646.057	Positive charged surface: 517.932	Negative charged surface: 128.125	Volume: 392.5
Hydrophobic surface: 560.937	Hydrophilic surface: 85.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.