MMsINC Database Search


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MMsINC code: MMs02864588

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

Oc1cc(O)ccc1CC(N)C(O)=O

InChI:

InChI=1/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0255 kcal/mol

Physical Properties
Molecular Weight: 197.19 g/mol	logS: -0.38321	SlogP: 0.05217	Reactive groups: 0

Topological Properties
Globularity: 0.0961368	Sterimol/B1: 2.43937	Sterimol/B2: 2.95361	Sterimol/B3: 3.266
Sterimol/B4: 5.32865	Sterimol/L: 12.3616

Surface and Volume Properties
Accessible surface: 384.875	Positive charged surface: 243.507	Negative charged surface: 141.367	Volume: 176.25
Hydrophobic surface: 162.816	Hydrophilic surface: 222.059

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.