MMsINC Database Search


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MMsINC code: MMs00612927

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C18H21NO3/c1-12(2)16-7-5-6-8-17(16)19-18(20)13-9-14(21-3)11-15(10-13)22-4/h5-12H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5135 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.64654	SlogP: 4.0795	Reactive groups: 0

Topological Properties
Globularity: 0.0407546	Sterimol/B1: 2.44687	Sterimol/B2: 3.04577	Sterimol/B3: 4.73747
Sterimol/B4: 7.50498	Sterimol/L: 15.7584

Surface and Volume Properties
Accessible surface: 562.761	Positive charged surface: 388.165	Negative charged surface: 174.596	Volume: 298.75
Hydrophobic surface: 475.224	Hydrophilic surface: 87.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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.