MMsINC Database Search


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MMsINC code: MMs01591559

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C\C(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H17NO5/c1-11-4-6-14(8-12(11)2)16(20)7-5-13-9-15(19(22)23)18(21)17(10-13)24-3/h4-10,21H,1-3H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.384 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.39001	SlogP: 3.82194	Reactive groups: 1

Topological Properties
Globularity: 0.0063474	Sterimol/B1: 2.35151	Sterimol/B2: 2.51205	Sterimol/B3: 4.39581
Sterimol/B4: 5.59634	Sterimol/L: 17.0883

Surface and Volume Properties
Accessible surface: 581.252	Positive charged surface: 312.989	Negative charged surface: 268.264	Volume: 302.875
Hydrophobic surface: 421.003	Hydrophilic surface: 160.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.