MMsINC Database Search


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MMsINC code: MMs03463629

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O1C2=C(CCCCCC2)C(O)=C(C(C(C)C)c2ccccc2)C1=O

InChI:

InChI=1/C21H26O3/c1-14(2)18(15-10-6-5-7-11-15)19-20(22)16-12-8-3-4-9-13-17(16)24-21(19)23/h5-7,10-11,14,18,22H,3-4,8-9,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.545 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.27335	SlogP: 5.4034	Reactive groups: 0

Topological Properties
Globularity: 0.172716	Sterimol/B1: 2.43277	Sterimol/B2: 3.93842	Sterimol/B3: 4.81112
Sterimol/B4: 7.06222	Sterimol/L: 13.8903

Surface and Volume Properties
Accessible surface: 549.239	Positive charged surface: 357.461	Negative charged surface: 191.779	Volume: 331.125
Hydrophobic surface: 455.25	Hydrophilic surface: 93.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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.