MMsINC Database Search


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MMsINC code: MMs00592045

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1C)C(=O)c1ccccc1

InChI:

InChI=1/C21H22O3/c1-15-14-18(20(22)16-8-4-2-5-9-16)12-13-19(15)24-21(23)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17H,3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9451 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -5.81884	SlogP: 4.71172	Reactive groups: 0

Topological Properties
Globularity: 0.0538525	Sterimol/B1: 2.17874	Sterimol/B2: 3.39032	Sterimol/B3: 5.04795
Sterimol/B4: 6.0272	Sterimol/L: 18.0706

Surface and Volume Properties
Accessible surface: 584.028	Positive charged surface: 363.273	Negative charged surface: 220.754	Volume: 326.75
Hydrophobic surface: 521.944	Hydrophilic surface: 62.084

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.