MMsINC Database Search


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MMsINC code: MMs00910654

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1-c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1926 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.64469	SlogP: 4.95759	Reactive groups: 0

Topological Properties
Globularity: 0.0464719	Sterimol/B1: 2.67444	Sterimol/B2: 3.57568	Sterimol/B3: 4.40274
Sterimol/B4: 6.96729	Sterimol/L: 18.6479

Surface and Volume Properties
Accessible surface: 635.343	Positive charged surface: 404.666	Negative charged surface: 220.161	Volume: 342.625
Hydrophobic surface: 511.326	Hydrophilic surface: 124.017

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.