MMsINC Database Search


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MMsINC code: MMs00488548

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)C(C(=O)Nc1cc(ccc1)C)C1CCCCC1)CC

InChI:

InChI=1/C18H25NO3/c1-3-22-18(21)16(14-9-5-4-6-10-14)17(20)19-15-11-7-8-13(2)12-15/h7-8,11-12,14,16H,3-6,9-10H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9076 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -5.35402	SlogP: 3.69312	Reactive groups: 0

Topological Properties
Globularity: 0.101316	Sterimol/B1: 2.62802	Sterimol/B2: 3.00383	Sterimol/B3: 4.8345
Sterimol/B4: 7.48486	Sterimol/L: 16.1954

Surface and Volume Properties
Accessible surface: 571.968	Positive charged surface: 398.766	Negative charged surface: 173.202	Volume: 313.625
Hydrophobic surface: 498.459	Hydrophilic surface: 73.509

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.