MMsINC Database Search


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MMsINC code: MMs00259488

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2cc(OC(=O)C(CCCC)CC)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C21H22O4/c1-3-5-8-14(4-2)20(22)24-15-11-12-17-16-9-6-7-10-18(16)21(23)25-19(17)13-15/h6-7,9-14H,3-5,8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9661 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -7.5095	SlogP: 5.008	Reactive groups: 0

Topological Properties
Globularity: 0.0627746	Sterimol/B1: 2.07777	Sterimol/B2: 3.02645	Sterimol/B3: 4.48392
Sterimol/B4: 9.03937	Sterimol/L: 17.092

Surface and Volume Properties
Accessible surface: 619.343	Positive charged surface: 372.109	Negative charged surface: 236.895	Volume: 333.875
Hydrophobic surface: 492.155	Hydrophilic surface: 127.188

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.