MMsINC Database Search


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MMsINC code: MMs00045146

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1CCN(CC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H13NO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.722 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.57317	SlogP: 1.2214	Reactive groups: 0

Topological Properties
Globularity: 0.0407627	Sterimol/B1: 2.40669	Sterimol/B2: 2.47567	Sterimol/B3: 3.41479
Sterimol/B4: 5.00132	Sterimol/L: 12.9497

Surface and Volume Properties
Accessible surface: 400.037	Positive charged surface: 281.75	Negative charged surface: 118.287	Volume: 196.375
Hydrophobic surface: 279.885	Hydrophilic surface: 120.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00045147
APOLLO-ZINC00158848