MMsINC Database Search


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MMsINC code: MMs01648453

Type: Neutral
Formula: C₂₂H₃₁NO₄

SMILES:

O(C)c1cc(ccc1OC)COCC(O)CN(Cc1ccccc1)C(C)C

InChI:

InChI=1/C22H31NO4/c1-17(2)23(13-18-8-6-5-7-9-18)14-20(24)16-27-15-19-10-11-21(25-3)22(12-19)26-4/h5-12,17,20,24H,13-16H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.752 kcal/mol

Physical Properties
Molecular Weight: 373.493 g/mol	logS: -3.71951	SlogP: 4.0247	Reactive groups: 0

Topological Properties
Globularity: 0.0977048	Sterimol/B1: 2.24412	Sterimol/B2: 2.81375	Sterimol/B3: 6.63495
Sterimol/B4: 8.15415	Sterimol/L: 19.4224

Surface and Volume Properties
Accessible surface: 706.047	Positive charged surface: 515.171	Negative charged surface: 190.876	Volume: 387.625
Hydrophobic surface: 602.32	Hydrophilic surface: 103.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01648454
ENAMINE-ZINC05950765