MMsINC Database Search


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MMsINC code: MMs00621634

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1c2cc(OC(=O)C3CC3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C17H12O4/c18-16(10-5-6-10)20-11-7-8-13-12-3-1-2-4-14(12)17(19)21-15(13)9-11/h1-4,7-10H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.063 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -5.34658	SlogP: 3.2016	Reactive groups: 0

Topological Properties
Globularity: 0.0281179	Sterimol/B1: 2.98803	Sterimol/B2: 3.03844	Sterimol/B3: 3.32232
Sterimol/B4: 6.07692	Sterimol/L: 16.4035

Surface and Volume Properties
Accessible surface: 499.769	Positive charged surface: 258.134	Negative charged surface: 230.942	Volume: 256.75
Hydrophobic surface: 364.151	Hydrophilic surface: 135.618

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