MMsINC Database Search


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MMsINC code: MMs02321613

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O=C1c2c(cccc2)C(=O)C=C1C(O)c1ccc(cc1)C

InChI:

InChI=1/C18H14O3/c1-11-6-8-12(9-7-11)17(20)15-10-16(19)13-4-2-3-5-14(13)18(15)21/h2-10,17,20H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1422 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -4.69823	SlogP: 3.12952	Reactive groups: 1

Topological Properties
Globularity: 0.134203	Sterimol/B1: 2.27235	Sterimol/B2: 3.1539	Sterimol/B3: 5.54014
Sterimol/B4: 6.08737	Sterimol/L: 14.4745

Surface and Volume Properties
Accessible surface: 497.443	Positive charged surface: 261.989	Negative charged surface: 235.454	Volume: 267.625
Hydrophobic surface: 401.093	Hydrophilic surface: 96.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.