MMsINC Database Search


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MMsINC code: MMs03092205

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C17H17NO4/c1-17(2,3)13-8-9-14(15(10-13)18(21)22)11-4-6-12(7-5-11)16(19)20/h4-10H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4189 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -6.59047	SlogP: 4.2575	Reactive groups: 0

Topological Properties
Globularity: 0.0597842	Sterimol/B1: 2.28079	Sterimol/B2: 2.92966	Sterimol/B3: 4.06078
Sterimol/B4: 6.5035	Sterimol/L: 16.0901

Surface and Volume Properties
Accessible surface: 524.663	Positive charged surface: 281.823	Negative charged surface: 240.416	Volume: 281.875
Hydrophobic surface: 313.685	Hydrophilic surface: 210.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03092206
PUBCHEM-ZINC04113916