MMsINC Database Search


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MMsINC code: MMs00261359

Type: Neutral
Formula: C₂₉H₃₂O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ccc(cc1)CCCCC)CC(=O)c1ccc(cc1)CCC

InChI:

InChI=1/C29H32O3/c1-3-5-6-8-23-9-13-24(14-10-23)25-17-19-27(20-18-25)29(31)32-21-28(30)26-15-11-22(7-4-2)12-16-26/h9-20H,3-8,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.278 kcal/mol

Physical Properties
Molecular Weight: 428.572 g/mol	logS: -10.3314	SlogP: 7.07844	Reactive groups: 0

Topological Properties
Globularity: 0.0112643	Sterimol/B1: 2.4329	Sterimol/B2: 3.05576	Sterimol/B3: 4.44608
Sterimol/B4: 5.88228	Sterimol/L: 29.0106

Surface and Volume Properties
Accessible surface: 826.312	Positive charged surface: 505.047	Negative charged surface: 310.908	Volume: 454.125
Hydrophobic surface: 705.593	Hydrophilic surface: 120.719

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: 0

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Ions/Tautomers related molecules: no related molecules available.