MMsINC Database Search


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MMsINC code: MMs02804470

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)N1CC(CCC1)CC(O)=O

InChI:

InChI=1/C15H19NO4/c17-14(18)9-13-7-4-8-16(10-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3335 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.00831	SlogP: 2.7763	Reactive groups: 0

Topological Properties
Globularity: 0.0697346	Sterimol/B1: 3.58058	Sterimol/B2: 3.75592	Sterimol/B3: 4.37032
Sterimol/B4: 4.63304	Sterimol/L: 16.5176

Surface and Volume Properties
Accessible surface: 531.589	Positive charged surface: 356.603	Negative charged surface: 174.986	Volume: 267.625
Hydrophobic surface: 403.531	Hydrophilic surface: 128.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02804471
PUBCHEM-ZINC01420810