MMsINC Database Search


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MMsINC code: MMs00832337

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(=CC1=O)C

InChI:

InChI=1/C19H14O4/c1-11-7-19(20)23-18-9-17-15(8-14(11)18)16(10-22-17)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2508 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -7.02349	SlogP: 4.4307	Reactive groups: 0

Topological Properties
Globularity: 0.0366235	Sterimol/B1: 2.39423	Sterimol/B2: 2.83138	Sterimol/B3: 3.35542
Sterimol/B4: 8.19519	Sterimol/L: 16.459

Surface and Volume Properties
Accessible surface: 533.252	Positive charged surface: 304.133	Negative charged surface: 224.124	Volume: 288.125
Hydrophobic surface: 443.562	Hydrophilic surface: 89.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.