MMsINC Database Search


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MMsINC code: MMs02906616

Type: Neutral
Formula: C₂₈H₃₂O₃

SMILES:

O(C(=O)CCCOc1ccc(cc1)C(CC)(C)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C28H32O3/c1-5-28(3,4)24-14-18-25(19-15-24)30-20-6-7-27(29)31-26-16-12-23(13-17-26)22-10-8-21(2)9-11-22/h8-19H,5-7,20H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.186 kcal/mol

Physical Properties
Molecular Weight: 416.561 g/mol	logS: -9.09455	SlogP: 7.11422	Reactive groups: 0

Topological Properties
Globularity: 0.0197763	Sterimol/B1: 2.67498	Sterimol/B2: 3.4976	Sterimol/B3: 4.09496
Sterimol/B4: 5.49461	Sterimol/L: 26.4051

Surface and Volume Properties
Accessible surface: 782.731	Positive charged surface: 473.787	Negative charged surface: 298.041	Volume: 437.875
Hydrophobic surface: 688.894	Hydrophilic surface: 93.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.