MMsINC Database Search


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MMsINC code: MMs02336812

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

OC(=O)C(C(c1ccccc1)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H14O4/c17-15(18)14(16(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2604 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -2.81053	SlogP: 2.6039	Reactive groups: 0

Topological Properties
Globularity: 0.251753	Sterimol/B1: 2.097	Sterimol/B2: 3.53948	Sterimol/B3: 3.95443
Sterimol/B4: 7.30885	Sterimol/L: 11.7102

Surface and Volume Properties
Accessible surface: 463.466	Positive charged surface: 273.266	Negative charged surface: 190.2	Volume: 251.125
Hydrophobic surface: 322.131	Hydrophilic surface: 141.335

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02336813
NCID-ZINC01709157