MMsINC Database Search


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MMsINC code: MMs00694971

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O(C(=O)C)c1c2c(cccc2)c(OC(=O)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3459 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.84768	SlogP: 3.8436	Reactive groups: 0

Topological Properties
Globularity: 0.0340433	Sterimol/B1: 3.16556	Sterimol/B2: 3.34028	Sterimol/B3: 6.0268
Sterimol/B4: 6.03373	Sterimol/L: 14.1172

Surface and Volume Properties
Accessible surface: 517.1	Positive charged surface: 263.812	Negative charged surface: 237.248	Volume: 276
Hydrophobic surface: 450.627	Hydrophilic surface: 66.473

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.