MMsINC Database Search


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MMsINC code: MMs02368515

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(ccc(OC)c2)C(O)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C17H14O4/c1-20-12-7-8-13-15(10-12)21-17(19)14(16(13)18)9-11-5-3-2-4-6-11/h2-8,10,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5088 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.33442	SlogP: 3.12597	Reactive groups: 0

Topological Properties
Globularity: 0.0925196	Sterimol/B1: 3.10276	Sterimol/B2: 3.88703	Sterimol/B3: 4.67367
Sterimol/B4: 4.67842	Sterimol/L: 15.5138

Surface and Volume Properties
Accessible surface: 498.237	Positive charged surface: 316.214	Negative charged surface: 182.023	Volume: 266.25
Hydrophobic surface: 416.134	Hydrophilic surface: 82.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.