MMsINC Database Search


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MMsINC code: MMs01367833

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)c1cc(ccc1C)C)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C18H25NO3/c1-12-8-9-13(2)15(10-12)18(21)22-11-17(20)19-16-7-5-4-6-14(16)3/h8-10,14,16H,4-7,11H2,1-3H3,(H,19,20)/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3184 kcal/mol

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

Topological Properties
Globularity: 0.0444021	Sterimol/B1: 1.969	Sterimol/B2: 3.33592	Sterimol/B3: 4.16926
Sterimol/B4: 7.64384	Sterimol/L: 17.1793

Surface and Volume Properties
Accessible surface: 593.456	Positive charged surface: 409.035	Negative charged surface: 184.42	Volume: 311.25
Hydrophobic surface: 508.855	Hydrophilic surface: 84.601

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.