MMsINC Database Search


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MMsINC code: MMs00501997

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C9H11NO3/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.051 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.56561	SlogP: 0.9622	Reactive groups: 0

Topological Properties
Globularity: 0.102241	Sterimol/B1: 2.42221	Sterimol/B2: 2.61021	Sterimol/B3: 3.76573
Sterimol/B4: 5.20971	Sterimol/L: 12.0343

Surface and Volume Properties
Accessible surface: 372.859	Positive charged surface: 224.088	Negative charged surface: 148.772	Volume: 171
Hydrophobic surface: 185.044	Hydrophilic surface: 187.815

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.