MMsINC Database Search


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MMsINC code: MMs00044102

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(cccc2)C(=O)C(O)=C1c1ccc(OCC)cc1

InChI:

InChI=1/C17H14O4/c1-2-20-12-9-7-11(8-10-12)17-16(19)15(18)13-5-3-4-6-14(13)21-17/h3-10,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1829 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.60016	SlogP: 3.5872	Reactive groups: 1

Topological Properties
Globularity: 0.0288503	Sterimol/B1: 2.72442	Sterimol/B2: 3.33691	Sterimol/B3: 3.91211
Sterimol/B4: 4.93766	Sterimol/L: 17.4277

Surface and Volume Properties
Accessible surface: 521.239	Positive charged surface: 320.651	Negative charged surface: 200.588	Volume: 265.875
Hydrophobic surface: 412.798	Hydrophilic surface: 108.441

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.