MMsINC Database Search


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MMsINC code: MMs03524179

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

O1C2(c3cc(ccc3Oc3c2ccc(O)c3)C)c2c(cccc2)C1=O

InChI:

InChI=1/C21H14O4/c1-12-6-9-18-17(10-12)21(16-8-7-13(22)11-19(16)24-18)15-5-3-2-4-14(15)20(23)25-21/h2-11,22H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0196 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -6.08573	SlogP: 4.58012	Reactive groups: 0

Topological Properties
Globularity: 0.212588	Sterimol/B1: 4.06697	Sterimol/B2: 4.21481	Sterimol/B3: 5.28557
Sterimol/B4: 7.36046	Sterimol/L: 13.7805

Surface and Volume Properties
Accessible surface: 538.773	Positive charged surface: 283.223	Negative charged surface: 255.549	Volume: 302.25
Hydrophobic surface: 433.692	Hydrophilic surface: 105.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.