MMsINC Database Search


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MMsINC code: MMs02302738

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C(=O)C(C(=O)C)(CCc1ccc([N+](=O)[O-])cc1)CCCC)CC

InChI:

InChI=1/C18H25NO5/c1-4-6-12-18(14(3)20,17(21)24-5-2)13-11-15-7-9-16(10-8-15)19(22)23/h7-10H,4-6,11-13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0345 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -5.30336	SlogP: 3.85607	Reactive groups: 0

Topological Properties
Globularity: 0.093756	Sterimol/B1: 2.7823	Sterimol/B2: 4.11861	Sterimol/B3: 5.1218
Sterimol/B4: 7.80248	Sterimol/L: 17.2395

Surface and Volume Properties
Accessible surface: 604.911	Positive charged surface: 339.203	Negative charged surface: 265.708	Volume: 332.125
Hydrophobic surface: 437.55	Hydrophilic surface: 167.361

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