MMsINC Database Search


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MMsINC code: MMs02842502

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

Oc1cc(ccc1)C(OCCCN1CCCCC1C)=O

InChI:

InChI=1/C16H23NO3/c1-13-6-2-3-9-17(13)10-5-11-20-16(19)14-7-4-8-15(18)12-14/h4,7-8,12-13,18H,2-3,5-6,9-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.328 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.58568	SlogP: 2.8135	Reactive groups: 0

Topological Properties
Globularity: 0.0360175	Sterimol/B1: 2.15819	Sterimol/B2: 2.46227	Sterimol/B3: 4.30942
Sterimol/B4: 6.41871	Sterimol/L: 17.529

Surface and Volume Properties
Accessible surface: 555.568	Positive charged surface: 398.03	Negative charged surface: 157.538	Volume: 282.625
Hydrophobic surface: 446.629	Hydrophilic surface: 108.939

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

MMs02842503
PUBCHEM-ZINC02000169