MMsINC Database Search


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MMsINC code: MMs02552437

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1cc(ccc1)C(N)CC(OC)=O

InChI:

InChI=1/C10H13NO3/c1-14-10(13)6-9(11)7-3-2-4-8(12)5-7/h2-5,9,12H,6,11H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0602 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.97794	SlogP: 1.0506	Reactive groups: 1

Topological Properties
Globularity: 0.081169	Sterimol/B1: 2.33571	Sterimol/B2: 3.5775	Sterimol/B3: 3.87947
Sterimol/B4: 4.10646	Sterimol/L: 13.445

Surface and Volume Properties
Accessible surface: 412.371	Positive charged surface: 290.835	Negative charged surface: 121.536	Volume: 188.25
Hydrophobic surface: 274.878	Hydrophilic surface: 137.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.