MMsINC Database Search


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MMsINC code: MMs03263482

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1cc(O)ccc1C(=O)NCCCC

InChI:

InChI=1/C11H15NO3/c1-2-3-6-12-11(15)9-5-4-8(13)7-10(9)14/h4-5,7,13-14H,2-3,6H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8291 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.85131	SlogP: 1.6277	Reactive groups: 0

Topological Properties
Globularity: 0.0183764	Sterimol/B1: 2.42265	Sterimol/B2: 2.52107	Sterimol/B3: 3.42238
Sterimol/B4: 5.0227	Sterimol/L: 15.2954

Surface and Volume Properties
Accessible surface: 444.344	Positive charged surface: 303.987	Negative charged surface: 140.356	Volume: 206.5
Hydrophobic surface: 288.346	Hydrophilic surface: 155.998

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: no related molecules available.