MMsINC Database Search


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MMsINC code: MMs02129603

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1cc(ccc1)CC(N)(C(O)=O)C

InChI:

InChI=1/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8635 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.07237	SlogP: 0.73667	Reactive groups: 0

Topological Properties
Globularity: 0.120433	Sterimol/B1: 2.34105	Sterimol/B2: 2.34155	Sterimol/B3: 4.10768
Sterimol/B4: 5.41785	Sterimol/L: 12.0916

Surface and Volume Properties
Accessible surface: 385.314	Positive charged surface: 232.542	Negative charged surface: 152.773	Volume: 186
Hydrophobic surface: 196.56	Hydrophilic surface: 188.754

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.