MMsINC Database Search


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MMsINC code: MMs02906299

Type: Neutral
Formula: C₂₇H₂₈O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C\C(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C27H28O4/c1-3-5-19-30-25-17-11-21(20-26(25)29-4-2)12-18-27(28)31-24-15-13-23(14-16-24)22-9-7-6-8-10-22/h6-18,20H,3-5,19H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.098 kcal/mol

Physical Properties
Molecular Weight: 416.517 g/mol	logS: -7.90331	SlogP: 6.55	Reactive groups: 0

Topological Properties
Globularity: 0.0203597	Sterimol/B1: 2.50722	Sterimol/B2: 3.66504	Sterimol/B3: 3.71714
Sterimol/B4: 10.1044	Sterimol/L: 25.4551

Surface and Volume Properties
Accessible surface: 795.795	Positive charged surface: 479.671	Negative charged surface: 304.955	Volume: 427.875
Hydrophobic surface: 702.196	Hydrophilic surface: 93.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.