MMsINC Database Search


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MMsINC code: MMs00252853

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

o1cccc1C(OC(C(=O)NC1CCCCC1)C)=O

InChI:

InChI=1/C14H19NO4/c1-10(19-14(17)12-8-5-9-18-12)13(16)15-11-6-3-2-4-7-11/h5,8-11H,2-4,6-7H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6183 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.4891	SlogP: 2.2738	Reactive groups: 0

Topological Properties
Globularity: 0.0485931	Sterimol/B1: 2.03515	Sterimol/B2: 2.8734	Sterimol/B3: 3.66029
Sterimol/B4: 6.60157	Sterimol/L: 16.8687

Surface and Volume Properties
Accessible surface: 525.011	Positive charged surface: 333.871	Negative charged surface: 191.139	Volume: 258
Hydrophobic surface: 418.599	Hydrophilic surface: 106.412

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.