MMsINC Database Search


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MMsINC code: MMs02250048

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)C(O)(CCCC)CCCC

InChI:

InChI=1/C18H25NO6/c1-3-5-11-18(22,12-6-4-2)16(20)13-25-17(21)14-7-9-15(10-8-14)19(23)24/h7-10,22H,3-6,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3168 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -5.80449	SlogP: 3.4322	Reactive groups: 1

Topological Properties
Globularity: 0.0564864	Sterimol/B1: 2.35409	Sterimol/B2: 3.26443	Sterimol/B3: 4.07661
Sterimol/B4: 10.1532	Sterimol/L: 19.0767

Surface and Volume Properties
Accessible surface: 645.051	Positive charged surface: 384.329	Negative charged surface: 260.722	Volume: 337.375
Hydrophobic surface: 435.473	Hydrophilic surface: 209.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.