MMsINC Database Search


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MMsINC code: MMs03413410

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

Oc1cc(ccc1O)CCC(=O)N(CC)CC

InChI:

InChI=1/C13H19NO3/c1-3-14(4-2)13(17)8-6-10-5-7-11(15)12(16)9-10/h5,7,9,15-16H,3-4,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0655 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.29893	SlogP: 1.89877	Reactive groups: 0

Topological Properties
Globularity: 0.086865	Sterimol/B1: 2.15271	Sterimol/B2: 2.90709	Sterimol/B3: 4.20717
Sterimol/B4: 6.28919	Sterimol/L: 14.959

Surface and Volume Properties
Accessible surface: 482.781	Positive charged surface: 329.349	Negative charged surface: 153.433	Volume: 243.875
Hydrophobic surface: 316.052	Hydrophilic surface: 166.729

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: no related molecules available.