MMsINC Database Search


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MMsINC code: MMs01465576

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)Cc1cc(ccc1C)C

InChI:

InChI=1/C18H21NO3/c1-10-6-7-11(2)15(8-10)9-22-18(21)17-12(3)16(14(5)20)13(4)19-17/h6-8,19H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.064 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.86462	SlogP: 4.07438	Reactive groups: 0

Topological Properties
Globularity: 0.0232804	Sterimol/B1: 1.969	Sterimol/B2: 3.19862	Sterimol/B3: 3.22882
Sterimol/B4: 7.71375	Sterimol/L: 16.3583

Surface and Volume Properties
Accessible surface: 576.956	Positive charged surface: 340.851	Negative charged surface: 236.104	Volume: 306
Hydrophobic surface: 485.238	Hydrophilic surface: 91.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.