MMsINC Database Search


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MMsINC code: MMs03262987

Type: Neutral
Formula: C₁₈H₂₉NO₃

SMILES:

Oc1cc(O)c(cc1CCCCCC)/C(=N\O)/CCCCC

InChI:

InChI=1/C18H29NO3/c1-3-5-7-9-10-14-12-15(18(21)13-17(14)20)16(19-22)11-8-6-4-2/h12-13,20-22H,3-11H2,1-2H3/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4817 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -5.27247	SlogP: 4.97917	Reactive groups: 0

Topological Properties
Globularity: 0.0574818	Sterimol/B1: 2.19884	Sterimol/B2: 4.26836	Sterimol/B3: 4.8501
Sterimol/B4: 8.58156	Sterimol/L: 16.2841

Surface and Volume Properties
Accessible surface: 638.075	Positive charged surface: 470.045	Negative charged surface: 168.03	Volume: 329.75
Hydrophobic surface: 449.893	Hydrophilic surface: 188.182

Pharmacophoric Properties
Hydrogen bond donors: 3	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.