MMsINC Database Search


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MMsINC code: MMs01347148

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)c1[nH]ccc1

InChI:

InChI=1/C16H17NO3/c1-2-13(12-7-4-3-5-8-12)16(19)20-11-15(18)14-9-6-10-17-14/h3-10,13,17H,2,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7036 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.24046	SlogP: 2.9344	Reactive groups: 0

Topological Properties
Globularity: 0.0521012	Sterimol/B1: 2.25427	Sterimol/B2: 2.98665	Sterimol/B3: 4.15354
Sterimol/B4: 6.78129	Sterimol/L: 16.5594

Surface and Volume Properties
Accessible surface: 531.117	Positive charged surface: 311.058	Negative charged surface: 220.059	Volume: 267.625
Hydrophobic surface: 393.739	Hydrophilic surface: 137.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.