MMsINC Database Search


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MMsINC code: MMs03346186

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

O=C(Cc1ccccc1)CCCCC(=O)Cc1ccccc1

InChI:

InChI=1/C20H22O2/c21-19(15-17-9-3-1-4-10-17)13-7-8-14-20(22)16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6958 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -4.07936	SlogP: 4.17034	Reactive groups: 1

Topological Properties
Globularity: 0.0361702	Sterimol/B1: 2.64327	Sterimol/B2: 3.61707	Sterimol/B3: 3.62051
Sterimol/B4: 4.29687	Sterimol/L: 20.7011

Surface and Volume Properties
Accessible surface: 617.054	Positive charged surface: 391.918	Negative charged surface: 225.136	Volume: 315
Hydrophobic surface: 569.966	Hydrophilic surface: 47.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.