MMsINC Database Search


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MMsINC code: MMs02577749

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

Oc1ccc(cc1)CCN1CC(CC1=O)C(O)=O

InChI:

InChI=1/C13H15NO4/c15-11-3-1-9(2-4-11)5-6-14-8-10(13(17)18)7-12(14)16/h1-4,10,15H,5-8H2,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4763 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -0.90762	SlogP: 0.86777	Reactive groups: 0

Topological Properties
Globularity: 0.0844842	Sterimol/B1: 2.37952	Sterimol/B2: 3.45452	Sterimol/B3: 4.11003
Sterimol/B4: 5.5108	Sterimol/L: 14.6188

Surface and Volume Properties
Accessible surface: 468.233	Positive charged surface: 300.794	Negative charged surface: 167.439	Volume: 232.125
Hydrophobic surface: 293.727	Hydrophilic surface: 174.506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02577750
OTAVA-ZINC01985796