MMsINC Database Search


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MMsINC code: MMs00106471

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1c2c(ccc(OC(=O)c3ccc(cc3)C)c2)C(=CC1=O)C

InChI:

InChI=1/C18H14O4/c1-11-3-5-13(6-4-11)18(20)21-14-7-8-15-12(2)9-17(19)22-16(15)10-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0834 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.68938	SlogP: 3.53652	Reactive groups: 0

Topological Properties
Globularity: 0.0373932	Sterimol/B1: 3.26506	Sterimol/B2: 3.59594	Sterimol/B3: 3.95723
Sterimol/B4: 4.75665	Sterimol/L: 17.1963

Surface and Volume Properties
Accessible surface: 536.442	Positive charged surface: 291.974	Negative charged surface: 244.468	Volume: 278.5
Hydrophobic surface: 439.019	Hydrophilic surface: 97.423

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.