MMsINC Database Search


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MMsINC code: MMs00157672

Type: Tautomer
Formula: C₂₃H₂₇NO₆

SMILES:

OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc([N+](=O)[O-])cc
1)(C)C

InChI:

InChI=1/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(8-6-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.734 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -5.3145	SlogP: 4.454	Reactive groups: 1

Topological Properties
Globularity: 0.188471	Sterimol/B1: 2.74825	Sterimol/B2: 4.12168	Sterimol/B3: 5.15205
Sterimol/B4: 10.1765	Sterimol/L: 14.0674

Surface and Volume Properties
Accessible surface: 616.771	Positive charged surface: 351.448	Negative charged surface: 265.324	Volume: 379.75
Hydrophobic surface: 405.664	Hydrophilic surface: 211.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00157671
ASINEX-ZINC00771840