MMsINC Database Search


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MMsINC code: MMs02213775

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

Oc1ccc(cc1)CC(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H14O3/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14,16H,10H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1813 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -2.75773	SlogP: 2.80307	Reactive groups: 0

Topological Properties
Globularity: 0.0747559	Sterimol/B1: 2.64273	Sterimol/B2: 3.6359	Sterimol/B3: 3.68262
Sterimol/B4: 4.01587	Sterimol/L: 14.8954

Surface and Volume Properties
Accessible surface: 461.75	Positive charged surface: 268.252	Negative charged surface: 193.498	Volume: 234.5
Hydrophobic surface: 342.586	Hydrophilic surface: 119.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs02213776
NCID-ZINC00226960