MMsINC Database Search


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MMsINC code: MMs01973619

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2cc(OC(CC)C(OCC)=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C18H20O5/c1-3-15(18(20)21-4-2)22-11-8-9-13-12-6-5-7-14(12)17(19)23-16(13)10-11/h8-10,15H,3-7H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9527 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -4.84627	SlogP: 3.2636	Reactive groups: 0

Topological Properties
Globularity: 0.0833723	Sterimol/B1: 2.47318	Sterimol/B2: 4.06172	Sterimol/B3: 5.51677
Sterimol/B4: 6.03648	Sterimol/L: 17.8591

Surface and Volume Properties
Accessible surface: 571.212	Positive charged surface: 378.586	Negative charged surface: 192.626	Volume: 300.75
Hydrophobic surface: 428.721	Hydrophilic surface: 142.491

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.