MMsINC Database Search


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MMsINC code: MMs03695219

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

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

InChI:

InChI=1/C21H26O3/c1-2-10-16(15-11-6-5-7-12-15)19-20(22)17-13-8-3-4-9-14-18(17)24-21(19)23/h5-7,11-12,16,22H,2-4,8-10,13-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.502 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.27335	SlogP: 5.5475	Reactive groups: 0

Topological Properties
Globularity: 0.157464	Sterimol/B1: 2.27495	Sterimol/B2: 4.03711	Sterimol/B3: 4.10222
Sterimol/B4: 8.43548	Sterimol/L: 13.7355

Surface and Volume Properties
Accessible surface: 572.752	Positive charged surface: 380.504	Negative charged surface: 192.248	Volume: 331.125
Hydrophobic surface: 491.399	Hydrophilic surface: 81.353

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.