MMsINC Database Search


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MMsINC code: MMs02997612

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

Oc1cc(cc([N+](=O)[O-])c1)C(OC(C(C)c1ccccc1)CC)=O

InChI:

InChI=1/C18H19NO5/c1-3-17(12(2)13-7-5-4-6-8-13)24-18(21)14-9-15(19(22)23)11-16(20)10-14/h4-12,17,20H,3H2,1-2H3/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5184 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.75501	SlogP: 4.0395	Reactive groups: 0

Topological Properties
Globularity: 0.177111	Sterimol/B1: 2.48443	Sterimol/B2: 4.28229	Sterimol/B3: 4.51319
Sterimol/B4: 9.58878	Sterimol/L: 14.8014

Surface and Volume Properties
Accessible surface: 572.708	Positive charged surface: 310.089	Negative charged surface: 262.62	Volume: 310.375
Hydrophobic surface: 384.177	Hydrophilic surface: 188.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.