MMsINC Database Search


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MMsINC code: MMs03073371

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

o1cccc1C(N1CCC(CC1)C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO3/c23-21(24)16-10-12-22(13-11-16)20(19-9-4-14-25-19)18-8-3-6-15-5-1-2-7-17(15)18/h1-9,14,16,20H,10-13H2,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7182 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.95838	SlogP: 4.4143	Reactive groups: 0

Topological Properties
Globularity: 0.151545	Sterimol/B1: 2.88885	Sterimol/B2: 3.64067	Sterimol/B3: 5.48
Sterimol/B4: 7.31367	Sterimol/L: 15.9968

Surface and Volume Properties
Accessible surface: 573.004	Positive charged surface: 336.269	Negative charged surface: 227.569	Volume: 326.25
Hydrophobic surface: 479.113	Hydrophilic surface: 93.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.