MMsINC Database Search


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MMsINC code: MMs03619465

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

Oc1cc(ccc1O)CCNC(=O)C1CCCCC1

InChI:

InChI=1/C15H21NO3/c17-13-7-6-11(10-14(13)18)8-9-16-15(19)12-4-2-1-3-5-12/h6-7,10,12,17-18H,1-5,8-9H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0865 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.7231	SlogP: 2.33677	Reactive groups: 0

Topological Properties
Globularity: 0.0475115	Sterimol/B1: 2.35787	Sterimol/B2: 2.96621	Sterimol/B3: 3.68042
Sterimol/B4: 5.11319	Sterimol/L: 17.2839

Surface and Volume Properties
Accessible surface: 524.16	Positive charged surface: 374.681	Negative charged surface: 149.479	Volume: 265.25
Hydrophobic surface: 388.902	Hydrophilic surface: 135.258

Pharmacophoric Properties
Hydrogen bond donors: 3	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.