MMsINC Database Search


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MMsINC code: MMs00065483

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1C=C(C(=O)c2ccc(OC)cc2)C(=O)c2cc(ccc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9662 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.11493	SlogP: 3.34552	Reactive groups: 1

Topological Properties
Globularity: 0.0845047	Sterimol/B1: 2.63152	Sterimol/B2: 2.65474	Sterimol/B3: 4.88163
Sterimol/B4: 6.86604	Sterimol/L: 15.5737

Surface and Volume Properties
Accessible surface: 531.153	Positive charged surface: 302.753	Negative charged surface: 228.4	Volume: 278.125
Hydrophobic surface: 457.009	Hydrophilic surface: 74.144

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.