MMsINC Database Search


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MMsINC code: MMs01476247

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(C(=O)CC1CCCC1)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C17H23NO4/c1-10-16(12(3)19)11(2)18-17(10)14(20)9-22-15(21)8-13-6-4-5-7-13/h13,18H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3791 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -3.6482	SlogP: 3.14034	Reactive groups: 1

Topological Properties
Globularity: 0.0275305	Sterimol/B1: 2.01873	Sterimol/B2: 2.78077	Sterimol/B3: 3.84089
Sterimol/B4: 7.28065	Sterimol/L: 18.9242

Surface and Volume Properties
Accessible surface: 590.948	Positive charged surface: 397.28	Negative charged surface: 193.668	Volume: 304.5
Hydrophobic surface: 469.825	Hydrophilic surface: 121.123

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.