MMsINC Database Search


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MMsINC code: MMs00748026

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1c2c(ccc(OC(C)c3ccccc3)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C21H22O3/c1-3-4-8-17-13-21(22)24-20-14-18(11-12-19(17)20)23-15(2)16-9-6-5-7-10-16/h5-7,9-15H,3-4,8H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.969 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -6.79255	SlogP: 5.4147	Reactive groups: 0

Topological Properties
Globularity: 0.0574476	Sterimol/B1: 2.11602	Sterimol/B2: 2.96331	Sterimol/B3: 4.51124
Sterimol/B4: 8.59431	Sterimol/L: 17.5063

Surface and Volume Properties
Accessible surface: 608.704	Positive charged surface: 366.306	Negative charged surface: 242.397	Volume: 326.75
Hydrophobic surface: 496.092	Hydrophilic surface: 112.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.