MMsINC Database Search


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MMsINC code: MMs02905303

Type: Neutral
Formula: C₂₉H₃₄O₂

SMILES:

O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccc(cc1C)-c1ccc(cc1)C

InChI:

InChI=1/C29H34O2/c1-19-9-11-21(12-10-19)22-13-14-26(20(2)15-22)31-27(30)23-16-24(28(3,4)5)18-25(17-23)29(6,7)8/h9-18H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.457 kcal/mol

Physical Properties
Molecular Weight: 414.589 g/mol	logS: -10.5989	SlogP: 7.78464	Reactive groups: 0

Topological Properties
Globularity: 0.0620705	Sterimol/B1: 3.52841	Sterimol/B2: 5.13311	Sterimol/B3: 5.64714
Sterimol/B4: 6.51691	Sterimol/L: 20.0847

Surface and Volume Properties
Accessible surface: 762.963	Positive charged surface: 452.436	Negative charged surface: 300.146	Volume: 449.25
Hydrophobic surface: 634.715	Hydrophilic surface: 128.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.