MMsINC Database Search


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MMsINC code: MMs00990812

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

o1c2cc(n(c2cc1)CC)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4826 kcal/mol

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

Topological Properties
Globularity: 0.0589127	Sterimol/B1: 2.14035	Sterimol/B2: 2.44715	Sterimol/B3: 3.43658
Sterimol/B4: 6.75422	Sterimol/L: 12.4337

Surface and Volume Properties
Accessible surface: 391.795	Positive charged surface: 249.35	Negative charged surface: 142.445	Volume: 184
Hydrophobic surface: 315.253	Hydrophilic surface: 76.542

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.