MMsINC Database Search


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MMsINC code: MMs01972409

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(cc(O)cc2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3941 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.56732	SlogP: 3.2505	Reactive groups: 0

Topological Properties
Globularity: 0.0457084	Sterimol/B1: 2.30203	Sterimol/B2: 2.56807	Sterimol/B3: 4.03314
Sterimol/B4: 5.97806	Sterimol/L: 16.3041

Surface and Volume Properties
Accessible surface: 499.498	Positive charged surface: 303.208	Negative charged surface: 196.291	Volume: 263.5
Hydrophobic surface: 381.344	Hydrophilic surface: 118.154

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.