MMsINC Database Search


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MMsINC code: MMs02749454

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O=C1Nc2c(cccc2)C1(Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C18H17NO3/c1-2-22-17(21)18(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-16(18)20/h3-11H,2,12H2,1H3,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0309 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.08471	SlogP: 2.68227	Reactive groups: 0

Topological Properties
Globularity: 0.177987	Sterimol/B1: 3.52003	Sterimol/B2: 4.06596	Sterimol/B3: 4.30925
Sterimol/B4: 6.33194	Sterimol/L: 14.7513

Surface and Volume Properties
Accessible surface: 519.712	Positive charged surface: 319.613	Negative charged surface: 200.099	Volume: 285.5
Hydrophobic surface: 419.144	Hydrophilic surface: 100.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.