MMsINC Database Search


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MMsINC code: MMs00239029

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

o1c2cc(n(c2cc1C)CC#C)C(OCC)=O

InChI:

InChI=1/C13H13NO3/c1-4-6-14-10-7-9(3)17-12(10)8-11(14)13(15)16-5-2/h1,7-8H,5-6H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2976 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -3.23014	SlogP: 2.61903	Reactive groups: 0

Topological Properties
Globularity: 0.0545387	Sterimol/B1: 2.51296	Sterimol/B2: 4.18927	Sterimol/B3: 4.52161
Sterimol/B4: 4.86008	Sterimol/L: 14.7462

Surface and Volume Properties
Accessible surface: 466.973	Positive charged surface: 270.248	Negative charged surface: 196.725	Volume: 229.5
Hydrophobic surface: 373.421	Hydrophilic surface: 93.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.