MMsINC Database Search


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MMsINC code: MMs02823238

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

Oc1ccc(cc1)CC(OCCCN1CCCCC1C)=O

InChI:

InChI=1/C17H25NO3/c1-14-5-2-3-10-18(14)11-4-12-21-17(20)13-15-6-8-16(19)9-7-15/h6-9,14,19H,2-5,10-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0495 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -2.64715	SlogP: 2.74237	Reactive groups: 1

Topological Properties
Globularity: 0.0341263	Sterimol/B1: 2.13003	Sterimol/B2: 3.16848	Sterimol/B3: 3.76317
Sterimol/B4: 6.68316	Sterimol/L: 19.375

Surface and Volume Properties
Accessible surface: 589.294	Positive charged surface: 435.736	Negative charged surface: 153.558	Volume: 301.875
Hydrophobic surface: 484.174	Hydrophilic surface: 105.12

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

MMs02823239
PUBCHEM-ZINC01844590