MMsINC Database Search


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MMsINC code: MMs03227904

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O(CC=C)c1c2c(cc(OC)c1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C18H14O4/c1-3-8-22-15-10-11(21-2)9-14-16(15)18(20)13-7-5-4-6-12(13)17(14)19/h3-7,9-10H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5465 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.48199	SlogP: 3.0354	Reactive groups: 0

Topological Properties
Globularity: 0.0172177	Sterimol/B1: 2.40217	Sterimol/B2: 2.41742	Sterimol/B3: 2.77254
Sterimol/B4: 8.97827	Sterimol/L: 14.4233

Surface and Volume Properties
Accessible surface: 526.819	Positive charged surface: 321.794	Negative charged surface: 205.026	Volume: 277.375
Hydrophobic surface: 390.178	Hydrophilic surface: 136.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.