MMsINC Database Search


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MMsINC code: MMs00488209

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)Cc1ccccc1

InChI:

InChI=1/C16H17NO3/c1-10-14(12(3)18)11(2)17-15(10)16(19)20-9-13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2991 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.91678	SlogP: 3.45754	Reactive groups: 0

Topological Properties
Globularity: 0.0636574	Sterimol/B1: 2.04937	Sterimol/B2: 3.31294	Sterimol/B3: 3.98964
Sterimol/B4: 7.26073	Sterimol/L: 16.4377

Surface and Volume Properties
Accessible surface: 541.838	Positive charged surface: 307.588	Negative charged surface: 234.25	Volume: 270
Hydrophobic surface: 434.971	Hydrophilic surface: 106.867

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.