MMsINC Database Search


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MMsINC code: MMs00582767

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCNC(=O)c1ccccc1O)c1cc(cc(c1)C)CC

InChI:

InChI=1/C18H21NO3/c1-3-14-10-13(2)11-15(12-14)22-9-8-19-18(21)16-6-4-5-7-17(16)20/h4-7,10-12,20H,3,8-9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5203 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.47684	SlogP: 3.07179	Reactive groups: 0

Topological Properties
Globularity: 0.0692547	Sterimol/B1: 2.39282	Sterimol/B2: 3.43642	Sterimol/B3: 3.89558
Sterimol/B4: 7.95223	Sterimol/L: 16.0355

Surface and Volume Properties
Accessible surface: 597.137	Positive charged surface: 389.482	Negative charged surface: 207.655	Volume: 303
Hydrophobic surface: 490.986	Hydrophilic surface: 106.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.