MMsINC Database Search


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MMsINC code: MMs00500896

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)C(C(=O)Nc1ccc(cc1)C)C1CCCCC1)CC

InChI:

InChI=1/C18H25NO3/c1-3-22-18(21)16(14-7-5-4-6-8-14)17(20)19-15-11-9-13(2)10-12-15/h9-12,14,16H,3-8H2,1-2H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8129 kcal/mol

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

Topological Properties
Globularity: 0.0951771	Sterimol/B1: 2.3933	Sterimol/B2: 3.93363	Sterimol/B3: 3.99126
Sterimol/B4: 7.80525	Sterimol/L: 16.077

Surface and Volume Properties
Accessible surface: 576.608	Positive charged surface: 401.288	Negative charged surface: 175.32	Volume: 310.75
Hydrophobic surface: 500.324	Hydrophilic surface: 76.284

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.