MMsINC Database Search


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MMsINC code: MMs02374897

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

OC1(c2c(cccc2O)C(=O)c2c1cccc2O)CC=C

InChI:

InChI=1/C17H14O4/c1-2-9-17(21)11-6-4-7-12(18)14(11)16(20)10-5-3-8-13(19)15(10)17/h2-8,18-19,21H,1,9H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.97 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.31881	SlogP: 2.7657	Reactive groups: 0

Topological Properties
Globularity: 0.129757	Sterimol/B1: 2.097	Sterimol/B2: 2.33739	Sterimol/B3: 4.20165
Sterimol/B4: 9.1436	Sterimol/L: 12.1667

Surface and Volume Properties
Accessible surface: 472.634	Positive charged surface: 265.184	Negative charged surface: 207.45	Volume: 260.875
Hydrophobic surface: 303.606	Hydrophilic surface: 169.028

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.