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MMsINC code: MMs02286251

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O=C1c2c(CC13Cc1cc(ccc1C3)C(O)=O)cccc2

InChI:

InChI=1/C18H14O3/c19-16-15-4-2-1-3-13(15)9-18(16)8-12-6-5-11(17(20)21)7-14(12)10-18/h1-7H,8-10H2,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6165 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -3.48734	SlogP: 2.90871	Reactive groups: 0

Topological Properties
Globularity: 0.0916374	Sterimol/B1: 3.46884	Sterimol/B2: 3.65062	Sterimol/B3: 3.81797
Sterimol/B4: 4.04716	Sterimol/L: 16.4737

Surface and Volume Properties
Accessible surface: 499.329	Positive charged surface: 279.811	Negative charged surface: 219.518	Volume: 262.5
Hydrophobic surface: 372.85	Hydrophilic surface: 126.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02286252
NCID-ZINC01645353