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MMsINC code: MMs02902195

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

OC(C(N)c1ccccc1)C(O)=O

InChI:

InChI=1/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.62 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.8431	SlogP: 0.2274	Reactive groups: 0

Topological Properties
Globularity: 0.118884	Sterimol/B1: 2.95418	Sterimol/B2: 3.60109	Sterimol/B3: 3.78943
Sterimol/B4: 3.90283	Sterimol/L: 11.8512

Surface and Volume Properties
Accessible surface: 370.04	Positive charged surface: 211.866	Negative charged surface: 158.175	Volume: 169.375
Hydrophobic surface: 200.85	Hydrophilic surface: 169.19

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

MMs02902196
PUBCHEM-ZINC02567340