MMsINC Database Search


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MMsINC code: MMs00417450

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

o1c2cc(n(c2cc1)C)C(OCC)=O

InChI:

InChI=1/C10H11NO3/c1-3-13-10(12)8-6-9-7(11(8)2)4-5-14-9/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3374 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.9981	SlogP: 2.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0205556	Sterimol/B1: 2.37961	Sterimol/B2: 2.5007	Sterimol/B3: 3.20723
Sterimol/B4: 5.04924	Sterimol/L: 13.796

Surface and Volume Properties
Accessible surface: 394.939	Positive charged surface: 248.007	Negative charged surface: 146.933	Volume: 184.125
Hydrophobic surface: 314.506	Hydrophilic surface: 80.433

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.