MMsINC Database Search


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MMsINC code: MMs02550659

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2396 kcal/mol

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

Topological Properties
Globularity: 0.0705937	Sterimol/B1: 2.80752	Sterimol/B2: 3.18933	Sterimol/B3: 3.95084
Sterimol/B4: 6.13569	Sterimol/L: 11.2253

Surface and Volume Properties
Accessible surface: 407.842	Positive charged surface: 296.114	Negative charged surface: 111.728	Volume: 195.375
Hydrophobic surface: 296.738	Hydrophilic surface: 111.104

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.