MMsINC Database Search


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MMsINC code: MMs02178084

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

O(C(CCc1ccc(cc1[N+](=O)[O-])CCC(OC(=O)C)C)C)C(=O)C

InChI:

InChI=1/C18H25NO6/c1-12(24-14(3)20)5-7-16-8-10-17(18(11-16)19(22)23)9-6-13(2)25-15(4)21/h8,10-13H,5-7,9H2,1-4H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.389 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -4.13419	SlogP: 3.36314	Reactive groups: 0

Topological Properties
Globularity: 0.0665705	Sterimol/B1: 2.06233	Sterimol/B2: 4.40421	Sterimol/B3: 4.44398
Sterimol/B4: 6.15303	Sterimol/L: 19.9114

Surface and Volume Properties
Accessible surface: 648.178	Positive charged surface: 387.336	Negative charged surface: 260.842	Volume: 340.5
Hydrophobic surface: 481.865	Hydrophilic surface: 166.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.