MMsINC Database Search


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MMsINC code: MMs01530371

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ncccc1)CCC

InChI:

InChI=1/C16H17NO3/c1-2-5-11-8-13(16(20)10-14(11)18)15(19)9-12-6-3-4-7-17-12/h3-4,6-8,10,18,20H,2,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6336 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.88095	SlogP: 2.87064	Reactive groups: 0

Topological Properties
Globularity: 0.0373864	Sterimol/B1: 2.26353	Sterimol/B2: 2.75739	Sterimol/B3: 2.94296
Sterimol/B4: 7.54186	Sterimol/L: 15.8366

Surface and Volume Properties
Accessible surface: 524.085	Positive charged surface: 351.311	Negative charged surface: 172.773	Volume: 267
Hydrophobic surface: 391.148	Hydrophilic surface: 132.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.