MMsINC Database Search


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MMsINC code: MMs02240935

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

O1c2c(cccc2CC(O)=O)C(=O)C=C1c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H14O4/c22-18-12-19(15-9-8-13-4-1-2-5-14(13)10-15)25-21-16(11-20(23)24)6-3-7-17(18)21/h1-10,12H,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5186 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -6.45724	SlogP: 4.08307	Reactive groups: 1

Topological Properties
Globularity: 0.0247593	Sterimol/B1: 2.48232	Sterimol/B2: 3.66083	Sterimol/B3: 5.07568
Sterimol/B4: 6.28657	Sterimol/L: 16.1606

Surface and Volume Properties
Accessible surface: 555.298	Positive charged surface: 279.835	Negative charged surface: 264.391	Volume: 307.5
Hydrophobic surface: 425.286	Hydrophilic surface: 130.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02240936
NCID-ZINC01584241