MMsINC Database Search


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MMsINC code: MMs02704678

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CC(=O)c1cc2CCCCc2cc1)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C20H21NO3/c1-14(22)21-18-7-4-8-19(12-18)24-13-20(23)17-10-9-15-5-2-3-6-16(15)11-17/h4,7-12H,2-3,5-6,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5851 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.6202	SlogP: 3.78544	Reactive groups: 0

Topological Properties
Globularity: 0.0103613	Sterimol/B1: 2.67433	Sterimol/B2: 3.00723	Sterimol/B3: 3.20387
Sterimol/B4: 5.61617	Sterimol/L: 20.6342

Surface and Volume Properties
Accessible surface: 601.506	Positive charged surface: 384.259	Negative charged surface: 217.247	Volume: 320
Hydrophobic surface: 508.026	Hydrophilic surface: 93.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.