MMsINC Database Search


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MMsINC code: MMs00644256

Type: Neutral
Formula: C₁₅H₂₃NO₃

SMILES:

O(C)C1CCCCC1Nc1cc(OC)ccc1OC

InChI:

InChI=1/C15H23NO3/c1-17-11-8-9-15(19-3)13(10-11)16-12-6-4-5-7-14(12)18-2/h8-10,12,14,16H,4-7H2,1-3H3/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7496 kcal/mol

Physical Properties
Molecular Weight: 265.353 g/mol	logS: -2.38066	SlogP: 3.0733	Reactive groups: 0

Topological Properties
Globularity: 0.113941	Sterimol/B1: 2.52615	Sterimol/B2: 3.13277	Sterimol/B3: 4.5255
Sterimol/B4: 8.76428	Sterimol/L: 12.6716

Surface and Volume Properties
Accessible surface: 528.65	Positive charged surface: 441.838	Negative charged surface: 86.812	Volume: 274.375
Hydrophobic surface: 499.036	Hydrophilic surface: 29.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.