MMsINC Database Search


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MMsINC code: MMs02550660

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

Oc1cc2c(cc1)C(NCC2)C(OC)=O

InChI:

InChI=1/C11H13NO3/c1-15-11(14)10-9-3-2-8(13)6-7(9)4-5-12-10/h2-3,6,10,12-13H,4-5H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0015 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.35547	SlogP: 0.84747	Reactive groups: 0

Topological Properties
Globularity: 0.0862074	Sterimol/B1: 2.80806	Sterimol/B2: 3.22955	Sterimol/B3: 4.17997
Sterimol/B4: 5.86743	Sterimol/L: 11.1959

Surface and Volume Properties
Accessible surface: 404.457	Positive charged surface: 291.445	Negative charged surface: 113.012	Volume: 195.125
Hydrophobic surface: 296.876	Hydrophilic surface: 107.581

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.