MMsINC Database Search


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MMsINC code: MMs00270735

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(CCN)c1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0682 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.09602	SlogP: 0.7223	Reactive groups: 0

Topological Properties
Globularity: 0.033349	Sterimol/B1: 2.61906	Sterimol/B2: 2.68081	Sterimol/B3: 3.02938
Sterimol/B4: 4.87631	Sterimol/L: 13.3262

Surface and Volume Properties
Accessible surface: 389.605	Positive charged surface: 261.452	Negative charged surface: 128.153	Volume: 169.875
Hydrophobic surface: 223.776	Hydrophilic surface: 165.829

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