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MMsINC code: MMs02801012

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H23NO3/c1-6-25-21(24)20-14(4)22(5)18-10-16(19(23)11-17(18)20)15-8-7-12(2)13(3)9-15/h7-11,23H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8071 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.60339	SlogP: 5.01206	Reactive groups: 0

Topological Properties
Globularity: 0.0442208	Sterimol/B1: 2.11973	Sterimol/B2: 2.80926	Sterimol/B3: 4.56837
Sterimol/B4: 8.58612	Sterimol/L: 17.5701

Surface and Volume Properties
Accessible surface: 632.295	Positive charged surface: 406.485	Negative charged surface: 215.747	Volume: 341.5
Hydrophobic surface: 531.923	Hydrophilic surface: 100.372

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.