MMsINC Database Search


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MMsINC code: MMs03461621

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/C(=O)N1CCCCC1

InChI:

InChI=1/C18H25NO3/c1-3-21-16-10-8-15(14-17(16)22-4-2)9-11-18(20)19-12-6-5-7-13-19/h8-11,14H,3-7,12-13H2,1-2H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3649 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -3.44017	SlogP: 3.5097	Reactive groups: 0

Topological Properties
Globularity: 0.0791803	Sterimol/B1: 2.55222	Sterimol/B2: 3.60821	Sterimol/B3: 3.84475
Sterimol/B4: 9.24394	Sterimol/L: 15.6375

Surface and Volume Properties
Accessible surface: 599.075	Positive charged surface: 453.16	Negative charged surface: 145.915	Volume: 313.875
Hydrophobic surface: 528.02	Hydrophilic surface: 71.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.