MMsINC Database Search


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MMsINC code: MMs00598253

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCC)=O)c(c12)CCC)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-3-8-15-18-16(21-19(15)20(23)24-4-2)11-14(12-17(18)22)13-9-6-5-7-10-13/h5-7,9-10,14,21H,3-4,8,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6424 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.10842	SlogP: 4.05654	Reactive groups: 0

Topological Properties
Globularity: 0.057738	Sterimol/B1: 2.17732	Sterimol/B2: 3.5462	Sterimol/B3: 4.10714
Sterimol/B4: 9.99663	Sterimol/L: 17.0124

Surface and Volume Properties
Accessible surface: 605.471	Positive charged surface: 408.616	Negative charged surface: 196.855	Volume: 328.375
Hydrophobic surface: 468.713	Hydrophilic surface: 136.758

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