MMsINC Database Search


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MMsINC code: MMs02906613

Type: Neutral
Formula: C₂₇H₃₀O₃

SMILES:

O(C(=O)CCCOc1ccc(cc1)C(CC)(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C27H30O3/c1-4-27(2,3)23-14-18-24(19-15-23)29-20-8-11-26(28)30-25-16-12-22(13-17-25)21-9-6-5-7-10-21/h5-7,9-10,12-19H,4,8,11,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.537 kcal/mol

Physical Properties
Molecular Weight: 402.534 g/mol	logS: -8.62063	SlogP: 6.8058	Reactive groups: 0

Topological Properties
Globularity: 0.0219666	Sterimol/B1: 2.62432	Sterimol/B2: 3.18084	Sterimol/B3: 4.20504
Sterimol/B4: 5.39937	Sterimol/L: 25.429

Surface and Volume Properties
Accessible surface: 752.754	Positive charged surface: 448.543	Negative charged surface: 293.307	Volume: 421.375
Hydrophobic surface: 658.917	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.