MMsINC Database Search


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MMsINC code: MMs03261999

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C15H21NO3/c1-12-2-4-13(5-3-12)15(18)14(17)6-7-16-8-10-19-11-9-16/h2-5,15,18H,6-11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2055 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.03246	SlogP: 1.41532	Reactive groups: 1

Topological Properties
Globularity: 0.084133	Sterimol/B1: 2.42526	Sterimol/B2: 2.88056	Sterimol/B3: 4.31287
Sterimol/B4: 7.45091	Sterimol/L: 15.1781

Surface and Volume Properties
Accessible surface: 515.79	Positive charged surface: 370.434	Negative charged surface: 145.355	Volume: 267.625
Hydrophobic surface: 433.37	Hydrophilic surface: 82.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03262000
PUBCHEM-ZINC05416120