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MMsINC code: MMs01718276

Type: Tautomer
Formula: C₂₀H₃₃NO₃

SMILES:

O(CC(O)CNC1CCC(O)CC1)c1ccc(cc1C)C(C)(C)C

InChI:

InChI=1/C20H33NO3/c1-14-11-15(20(2,3)4)5-10-19(14)24-13-18(23)12-21-16-6-8-17(22)9-7-16/h5,10-11,16-18,21-23H,6-9,12-13H2,1-4H3/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0125 kcal/mol

Physical Properties
Molecular Weight: 335.488 g/mol	logS: -3.93309	SlogP: 2.92532	Reactive groups: 0

Topological Properties
Globularity: 0.0353984	Sterimol/B1: 2.08561	Sterimol/B2: 2.82759	Sterimol/B3: 4.28172
Sterimol/B4: 7.41539	Sterimol/L: 20.1399

Surface and Volume Properties
Accessible surface: 659.758	Positive charged surface: 484.667	Negative charged surface: 175.092	Volume: 359.375
Hydrophobic surface: 502.441	Hydrophilic surface: 157.317

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01718275
ENAMINE-ZINC07002239