MMsINC Database Search


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MMsINC code: MMs00632869

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C(CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6978 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.76354	SlogP: 4.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0247073	Sterimol/B1: 2.53139	Sterimol/B2: 4.00066	Sterimol/B3: 4.82654
Sterimol/B4: 5.14073	Sterimol/L: 19.8268

Surface and Volume Properties
Accessible surface: 622.859	Positive charged surface: 384.759	Negative charged surface: 238.1	Volume: 332
Hydrophobic surface: 487.319	Hydrophilic surface: 135.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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.