MMsINC Database Search


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MMsINC code: MMs00605197

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

Oc1cc2c(n(CCCc3ccccc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H23NO3/c1-3-25-21(24)20-15(2)22(19-12-11-17(23)14-18(19)20)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,23H,3,7,10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9287 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.26031	SlogP: 4.73119	Reactive groups: 0

Topological Properties
Globularity: 0.134929	Sterimol/B1: 2.15329	Sterimol/B2: 2.37481	Sterimol/B3: 5.97107
Sterimol/B4: 9.61001	Sterimol/L: 15.6347

Surface and Volume Properties
Accessible surface: 636.854	Positive charged surface: 387.956	Negative charged surface: 243.145	Volume: 344.125
Hydrophobic surface: 524.87	Hydrophilic surface: 111.984

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.