MMsINC Database Search


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MMsINC code: MMs00109275

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

Oc1ccccc1NC=1CC(CC(=O)C=1C(=O)CCC)(C)C

InChI:

InChI=1/C18H23NO3/c1-4-7-15(21)17-13(10-18(2,3)11-16(17)22)19-12-8-5-6-9-14(12)20/h5-6,8-9,19-20H,4,7,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4401 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.93229	SlogP: 3.8165	Reactive groups: 1

Topological Properties
Globularity: 0.169494	Sterimol/B1: 3.71828	Sterimol/B2: 4.20095	Sterimol/B3: 4.33436
Sterimol/B4: 8.00959	Sterimol/L: 13.4176

Surface and Volume Properties
Accessible surface: 551.722	Positive charged surface: 369.588	Negative charged surface: 182.134	Volume: 302.375
Hydrophobic surface: 404.826	Hydrophilic surface: 146.896

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.