MMsINC Database Search


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MMsINC code: MMs00044605

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

Oc1c(CC=C)c(N)c(cc1C(=O)C)C(=O)C

InChI:

InChI=1/C13H15NO3/c1-4-5-9-12(14)10(7(2)15)6-11(8(3)16)13(9)17/h4,6,17H,1,5,14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.573 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.52651	SlogP: 2.10807	Reactive groups: 0

Topological Properties
Globularity: 0.0690677	Sterimol/B1: 2.42765	Sterimol/B2: 3.02058	Sterimol/B3: 3.09767
Sterimol/B4: 8.01324	Sterimol/L: 12.0491

Surface and Volume Properties
Accessible surface: 442.471	Positive charged surface: 269.709	Negative charged surface: 172.761	Volume: 227.375
Hydrophobic surface: 267.581	Hydrophilic surface: 174.89

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.