MMsINC Database Search


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MMsINC code: MMs00003050

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C10H13NO3/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1158 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.97794	SlogP: 1.2652	Reactive groups: 0

Topological Properties
Globularity: 0.0908877	Sterimol/B1: 2.76702	Sterimol/B2: 2.88545	Sterimol/B3: 4.15761
Sterimol/B4: 4.67519	Sterimol/L: 14.1031

Surface and Volume Properties
Accessible surface: 406.378	Positive charged surface: 279.106	Negative charged surface: 127.272	Volume: 189.125
Hydrophobic surface: 255.238	Hydrophilic surface: 151.14

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: no related molecules available.