MMsINC Database Search


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MMsINC code: MMs02997613

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)=86.1009 kcal/mol

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

Topological Properties
Globularity: 0.091998	Sterimol/B1: 2.44478	Sterimol/B2: 2.46412	Sterimol/B3: 5.52764
Sterimol/B4: 6.6418	Sterimol/L: 17.594

Surface and Volume Properties
Accessible surface: 576.152	Positive charged surface: 308.991	Negative charged surface: 267.162	Volume: 310
Hydrophobic surface: 385.094	Hydrophilic surface: 191.058

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.