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MMsINC code: MMs02904639

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1cc(N(CC)CC)ccc1C(O)=O

InChI:

InChI=1/C11H15NO3/c1-3-12(4-2)8-5-6-9(11(14)15)10(13)7-8/h5-7,13H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6602 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.57416	SlogP: 1.9366	Reactive groups: 0

Topological Properties
Globularity: 0.0889267	Sterimol/B1: 2.20438	Sterimol/B2: 2.38812	Sterimol/B3: 3.95917
Sterimol/B4: 6.49925	Sterimol/L: 11.7448

Surface and Volume Properties
Accessible surface: 421.887	Positive charged surface: 281.97	Negative charged surface: 139.917	Volume: 207
Hydrophobic surface: 229.182	Hydrophilic surface: 192.705

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02904640
PUBCHEM-ZINC02584597