MMsINC Database Search


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MMsINC code: MMs00238968

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C11H13NO3/c1-3-12-8-5-6-15-10(8)7-9(12)11(13)14-4-2/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0976 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.32531	SlogP: 2.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0519581	Sterimol/B1: 2.14875	Sterimol/B2: 2.40116	Sterimol/B3: 3.60759
Sterimol/B4: 6.63547	Sterimol/L: 13.7959

Surface and Volume Properties
Accessible surface: 417.203	Positive charged surface: 254.047	Negative charged surface: 163.156	Volume: 201.375
Hydrophobic surface: 319.95	Hydrophilic surface: 97.253

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.