MMsINC Database Search


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MMsINC code: MMs00614722

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCN(CC1)C(=O)CC(c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-23-18-9-7-17(8-10-18)19(16-5-3-2-4-6-16)15-20(22)21-11-13-24-14-12-21/h2-10,19H,11-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.644 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.35273	SlogP: 3.076	Reactive groups: 0

Topological Properties
Globularity: 0.128577	Sterimol/B1: 3.14527	Sterimol/B2: 3.71162	Sterimol/B3: 4.32598
Sterimol/B4: 8.04851	Sterimol/L: 16.8224

Surface and Volume Properties
Accessible surface: 592.216	Positive charged surface: 433.851	Negative charged surface: 158.365	Volume: 327.25
Hydrophobic surface: 551.276	Hydrophilic surface: 40.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.