MMsINC Database Search


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MMsINC code: MMs01088033

Type: Neutral
Formula: C₃₀H₃₄O₄

SMILES:

O(C(=O)c1ccc(cc1)CCCCC)c1cc(OC(=O)c2ccc(cc2)CCCCC)ccc1

InChI:

InChI=1/C30H34O4/c1-3-5-7-10-23-14-18-25(19-15-23)29(31)33-27-12-9-13-28(22-27)34-30(32)26-20-16-24(17-21-26)11-8-6-4-2/h9,12-22H,3-8,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.023 kcal/mol

Physical Properties
Molecular Weight: 458.598 g/mol	logS: -10.6826	SlogP: 7.59034	Reactive groups: 0

Topological Properties
Globularity: 0.0189775	Sterimol/B1: 2.56849	Sterimol/B2: 3.44701	Sterimol/B3: 4.26513
Sterimol/B4: 11.9171	Sterimol/L: 27.3492

Surface and Volume Properties
Accessible surface: 889.748	Positive charged surface: 578.205	Negative charged surface: 311.543	Volume: 479.5
Hydrophobic surface: 782.08	Hydrophilic surface: 107.668

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.