MMsINC Database Search


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MMsINC code: MMs00522511

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OCC)=O)C2CCCC2)cc1

InChI:

InChI=1/C17H21NO3/c1-3-21-17(20)16-11(2)18(12-6-4-5-7-12)15-9-8-13(19)10-14(15)16/h8-10,12,19H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6543 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -3.18509	SlogP: 4.04262	Reactive groups: 0

Topological Properties
Globularity: 0.090252	Sterimol/B1: 2.23574	Sterimol/B2: 3.81667	Sterimol/B3: 4.86366
Sterimol/B4: 7.27223	Sterimol/L: 15.062

Surface and Volume Properties
Accessible surface: 542.175	Positive charged surface: 355.213	Negative charged surface: 181.286	Volume: 287.875
Hydrophobic surface: 429.763	Hydrophilic surface: 112.412

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