MMsINC Database Search


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MMsINC code: MMs00721705

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CCC)C

InChI:

InChI=1/C16H23NO3/c1-5-6-12(2)17-16(18)10-8-13-7-9-14(19-3)15(11-13)20-4/h7-12H,5-6H2,1-4H3,(H,17,18)/b10-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5415 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -3.509	SlogP: 3.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0537662	Sterimol/B1: 2.46644	Sterimol/B2: 3.01328	Sterimol/B3: 5.46368
Sterimol/B4: 6.47569	Sterimol/L: 16.8485

Surface and Volume Properties
Accessible surface: 577.398	Positive charged surface: 422.2	Negative charged surface: 155.198	Volume: 290.625
Hydrophobic surface: 478.614	Hydrophilic surface: 98.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.