MMsINC Database Search


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MMsINC code: MMs02356811

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cc(ccc1NC)C(O)=O

InChI:

InChI=1/C9H11NO3/c1-10-7-4-3-6(9(11)12)5-8(7)13-2/h3-5,10H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1926 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.20112	SlogP: 1.4351	Reactive groups: 0

Topological Properties
Globularity: 0.0228754	Sterimol/B1: 2.37353	Sterimol/B2: 2.37863	Sterimol/B3: 3.19676
Sterimol/B4: 6.70776	Sterimol/L: 11.7162

Surface and Volume Properties
Accessible surface: 383.161	Positive charged surface: 289.608	Negative charged surface: 93.553	Volume: 173.75
Hydrophobic surface: 261.736	Hydrophilic surface: 121.425

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02356812
NCID-ZINC01734473