MMsINC Database Search


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MMsINC code: MMs02120372

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

OCc1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C10H13NO3/c11-9(10(13)14)5-7-1-3-8(6-12)4-2-7/h1-4,9,12H,5-6,11H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7665 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.87813	SlogP: 0.39967	Reactive groups: 0

Topological Properties
Globularity: 0.054383	Sterimol/B1: 2.42127	Sterimol/B2: 2.88382	Sterimol/B3: 3.11479
Sterimol/B4: 4.81779	Sterimol/L: 13.7275

Surface and Volume Properties
Accessible surface: 403.53	Positive charged surface: 256.689	Negative charged surface: 146.841	Volume: 188.625
Hydrophobic surface: 200.5	Hydrophilic surface: 203.03

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.