MMsINC Database Search


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MMsINC code: MMs00758613

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)C(C(=O)NCc1ccccc1)C1CCCCC1)CC

InChI:

InChI=1/C18H25NO3/c1-2-22-18(21)16(15-11-7-4-8-12-15)17(20)19-13-14-9-5-3-6-10-14/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.837 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.82414	SlogP: 3.3288	Reactive groups: 0

Topological Properties
Globularity: 0.0918433	Sterimol/B1: 2.99185	Sterimol/B2: 3.3141	Sterimol/B3: 4.09409
Sterimol/B4: 7.05475	Sterimol/L: 16.7055

Surface and Volume Properties
Accessible surface: 580.081	Positive charged surface: 399.639	Negative charged surface: 180.442	Volume: 310.75
Hydrophobic surface: 495.028	Hydrophilic surface: 85.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.