MMsINC Database Search


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MMsINC code: MMs02252970

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

O(C)c1c(N)c(ccc1O)C(O)=O

InChI:

InChI=1/C8H9NO4/c1-13-7-5(10)3-2-4(6(7)9)8(11)12/h2-3,10H,9H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5301 kcal/mol

Physical Properties
Molecular Weight: 183.163 g/mol	logS: -0.76359	SlogP: 0.6812	Reactive groups: 0

Topological Properties
Globularity: 0.0539924	Sterimol/B1: 2.13602	Sterimol/B2: 2.83858	Sterimol/B3: 2.9797
Sterimol/B4: 5.79323	Sterimol/L: 11.183

Surface and Volume Properties
Accessible surface: 357.617	Positive charged surface: 252.833	Negative charged surface: 104.784	Volume: 159.125
Hydrophobic surface: 177.219	Hydrophilic surface: 180.398

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02252971
NCID-ZINC01599707