MMsINC Database Search


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MMsINC code: MMs00648017

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O1c2cc(OC(C(OC3CCCCC3)=O)C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C21H24O5/c1-13(20(22)25-14-6-3-2-4-7-14)24-15-10-11-17-16-8-5-9-18(16)21(23)26-19(17)12-15/h10-14H,2-9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4761 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -5.78843	SlogP: 4.1863	Reactive groups: 0

Topological Properties
Globularity: 0.0406312	Sterimol/B1: 2.02678	Sterimol/B2: 4.67021	Sterimol/B3: 4.81868
Sterimol/B4: 5.81564	Sterimol/L: 20.1311

Surface and Volume Properties
Accessible surface: 631.517	Positive charged surface: 428.746	Negative charged surface: 202.771	Volume: 341.375
Hydrophobic surface: 515.943	Hydrophilic surface: 115.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.