MMsINC Database Search


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MMsINC code: MMs02886568

Type: Neutral
Formula: C₁₇H₂₅NO₅

SMILES:

O(Cc1ccccc1)C(C(NC(OC(C)(C)C)=O)CC(O)=O)C

InChI:

InChI=1/C17H25NO5/c1-12(22-11-13-8-6-5-7-9-13)14(10-15(19)20)18-16(21)23-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,18,21)(H,19,20)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0894 kcal/mol

Physical Properties
Molecular Weight: 323.389 g/mol	logS: -2.93707	SlogP: 3.2261	Reactive groups: 0

Topological Properties
Globularity: 0.148452	Sterimol/B1: 2.10861	Sterimol/B2: 5.44337	Sterimol/B3: 5.60153
Sterimol/B4: 6.84766	Sterimol/L: 15.4171

Surface and Volume Properties
Accessible surface: 606.067	Positive charged surface: 384.188	Negative charged surface: 221.879	Volume: 321.625
Hydrophobic surface: 415.666	Hydrophilic surface: 190.401

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02886569
PUBCHEM-ZINC02386865