MMsINC Database Search


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MMsINC code: MMs02417112

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1cc(O)c(cc1)C(=O)\C=C/c1ccccc1O

InChI:

InChI=1/C16H14O4/c1-20-12-7-8-13(16(19)10-12)15(18)9-6-11-4-2-3-5-14(11)17/h2-10,17,19H,1H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.976 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.28999	SlogP: 3.0025	Reactive groups: 1

Topological Properties
Globularity: 0.0322345	Sterimol/B1: 2.97622	Sterimol/B2: 3.12563	Sterimol/B3: 4.07062
Sterimol/B4: 4.36048	Sterimol/L: 16.098

Surface and Volume Properties
Accessible surface: 495.628	Positive charged surface: 315.353	Negative charged surface: 180.275	Volume: 256.625
Hydrophobic surface: 389.025	Hydrophilic surface: 106.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.