MMsINC Database Search


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MMsINC code: MMs00000857

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(CC)c1cc(ccc1)C(N)C(O)=O

InChI:

InChI=1/C10H13NO3/c1-2-14-8-5-3-4-7(6-8)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.206 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.42323	SlogP: 1.2652	Reactive groups: 0

Topological Properties
Globularity: 0.0891613	Sterimol/B1: 3.2035	Sterimol/B2: 3.2478	Sterimol/B3: 3.42356
Sterimol/B4: 5.3199	Sterimol/L: 12.9655

Surface and Volume Properties
Accessible surface: 409.6	Positive charged surface: 264.188	Negative charged surface: 145.412	Volume: 189.75
Hydrophobic surface: 236.34	Hydrophilic surface: 173.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00000858
ACDBLOCKS-ZINC02582458