MMsINC Database Search


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MMsINC code: MMs01342028

Type: Neutral
Formula: C₂₅H₁₈O₄

SMILES:

Oc1cc2c(cc1C(OC(C(=O)c1ccccc1)c1ccccc1)=O)cccc2

InChI:

InChI=1/C25H18O4/c26-22-16-20-14-8-7-13-19(20)15-21(22)25(28)29-24(18-11-5-2-6-12-18)23(27)17-9-3-1-4-10-17/h1-16,24,26H/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.729 kcal/mol

Physical Properties
Molecular Weight: 382.415 g/mol	logS: -7.14969	SlogP: 5.4219	Reactive groups: 0

Topological Properties
Globularity: 0.133109	Sterimol/B1: 2.42644	Sterimol/B2: 3.11465	Sterimol/B3: 6.46812
Sterimol/B4: 8.68201	Sterimol/L: 18.1401

Surface and Volume Properties
Accessible surface: 651.141	Positive charged surface: 338.219	Negative charged surface: 301.245	Volume: 366.625
Hydrophobic surface: 558.814	Hydrophilic surface: 92.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.