MMsINC Database Search


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MMsINC code: MMs01375189

Type: Neutral
Formula: C₂₅H₂₄O₄

SMILES:

O(C(=O)\C=C\c1cc(OC)ccc1OC)c1ccc(cc1C)-c1ccc(cc1)C

InChI:

InChI=1/C25H24O4/c1-17-5-7-19(8-6-17)20-9-12-23(18(2)15-20)29-25(26)14-10-21-16-22(27-3)11-13-24(21)28-4/h5-16H,1-4H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.565 kcal/mol

Physical Properties
Molecular Weight: 388.463 g/mol	logS: -7.16629	SlogP: 5.60644	Reactive groups: 0

Topological Properties
Globularity: 0.0424527	Sterimol/B1: 3.54545	Sterimol/B2: 5.08533	Sterimol/B3: 5.57064
Sterimol/B4: 5.76401	Sterimol/L: 22.0317

Surface and Volume Properties
Accessible surface: 717.315	Positive charged surface: 439.286	Negative charged surface: 267.408	Volume: 393.25
Hydrophobic surface: 673.464	Hydrophilic surface: 43.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.