MMsINC Database Search


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MMsINC code: MMs01483458

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C15H19NO4/c17-13-8-4-5-11(9-13)15(19)20-10-14(18)16-12-6-2-1-3-7-12/h4-5,8-9,12,17H,1-3,6-7,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.269 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -3.04837	SlogP: 1.9979	Reactive groups: 0

Topological Properties
Globularity: 0.030618	Sterimol/B1: 2.53475	Sterimol/B2: 2.721	Sterimol/B3: 3.78369
Sterimol/B4: 5.77893	Sterimol/L: 17.8239

Surface and Volume Properties
Accessible surface: 538.058	Positive charged surface: 365.637	Negative charged surface: 172.421	Volume: 268
Hydrophobic surface: 405.08	Hydrophilic surface: 132.978

Pharmacophoric Properties
Hydrogen bond donors: 2	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.