MMsINC Database Search


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MMsINC code: MMs02230251

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O(C)c1ccc2c(c3c(cc2)cccc3)c1\C=C\C(O)=O

InChI:

InChI=1/C18H14O3/c1-21-16-10-8-13-7-6-12-4-2-3-5-14(12)18(13)15(16)9-11-17(19)20/h2-11H,1H3,(H,19,20)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.757 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.66624	SlogP: 4.0994	Reactive groups: 0

Topological Properties
Globularity: 0.0372952	Sterimol/B1: 2.52613	Sterimol/B2: 3.24569	Sterimol/B3: 4.52859
Sterimol/B4: 7.56233	Sterimol/L: 13.3527

Surface and Volume Properties
Accessible surface: 493.25	Positive charged surface: 283.443	Negative charged surface: 187.631	Volume: 267
Hydrophobic surface: 395.612	Hydrophilic surface: 97.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02230252
NCID-ZINC01569667