MMsINC Database Search


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MMsINC code: MMs02240933

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1c2c(cccc2CCC(O)=O)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C18H14O4/c19-15-11-16(12-5-2-1-3-6-12)22-18-13(9-10-17(20)21)7-4-8-14(15)18/h1-8,11H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3636 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.46128	SlogP: 3.31997	Reactive groups: 1

Topological Properties
Globularity: 0.0400361	Sterimol/B1: 2.61185	Sterimol/B2: 3.29106	Sterimol/B3: 5.45774
Sterimol/B4: 7.16243	Sterimol/L: 13.3493

Surface and Volume Properties
Accessible surface: 514.509	Positive charged surface: 267.897	Negative charged surface: 246.613	Volume: 275.25
Hydrophobic surface: 375.996	Hydrophilic surface: 138.513

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

MMs02240934
NCID-ZINC01584240