MMsINC Database Search


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MMsINC code: MMs00103073

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CCC(C)C)c1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C14H21NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)13(15)9-14(16)17/h3-6,10,13H,7-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7608 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.53736	SlogP: 2.6815	Reactive groups: 0

Topological Properties
Globularity: 0.0492475	Sterimol/B1: 2.29708	Sterimol/B2: 2.88212	Sterimol/B3: 4.23656
Sterimol/B4: 5.87694	Sterimol/L: 17.43

Surface and Volume Properties
Accessible surface: 518.486	Positive charged surface: 351.752	Negative charged surface: 166.734	Volume: 259.75
Hydrophobic surface: 330.27	Hydrophilic surface: 188.216

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.