MMsINC Database Search


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MMsINC code: MMs03021770

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C)c1cc(cc(C(=O)N2CCCCC2)c1O)CC=C

InChI:

InChI=1/C16H21NO3/c1-3-7-12-10-13(15(18)14(11-12)20-2)16(19)17-8-5-4-6-9-17/h3,10-11,18H,1,4-9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6977 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.33921	SlogP: 2.75537	Reactive groups: 0

Topological Properties
Globularity: 0.124582	Sterimol/B1: 2.4991	Sterimol/B2: 3.56054	Sterimol/B3: 4.77388
Sterimol/B4: 8.80086	Sterimol/L: 13.1974

Surface and Volume Properties
Accessible surface: 527.616	Positive charged surface: 391.882	Negative charged surface: 135.735	Volume: 278.625
Hydrophobic surface: 399.133	Hydrophilic surface: 128.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.