MMsINC Database Search


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MMsINC code: MMs01367367

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)c1cccc(C)c1C)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C18H25NO3/c1-12-8-6-9-15(14(12)3)18(21)22-11-17(20)19-16-10-5-4-7-13(16)2/h6,8-9,13,16H,4-5,7,10-11H2,1-3H3,(H,19,20)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7638 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.55993	SlogP: 3.15514	Reactive groups: 0

Topological Properties
Globularity: 0.042345	Sterimol/B1: 3.33925	Sterimol/B2: 3.79026	Sterimol/B3: 4.11832
Sterimol/B4: 4.81502	Sterimol/L: 18.3709

Surface and Volume Properties
Accessible surface: 584.302	Positive charged surface: 402.63	Negative charged surface: 181.672	Volume: 311.25
Hydrophobic surface: 499.482	Hydrophilic surface: 84.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.