MMsINC Database Search


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MMsINC code: MMs03542758

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

o1cc(cc1Cc1ccccc1)C(OCCO)=O

InChI:

InChI=1/C14H14O4/c15-6-7-17-14(16)12-9-13(18-10-12)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8733 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.11857	SlogP: 2.01947	Reactive groups: 0

Topological Properties
Globularity: 0.0965882	Sterimol/B1: 2.83052	Sterimol/B2: 2.9613	Sterimol/B3: 4.73617
Sterimol/B4: 5.24658	Sterimol/L: 15.225

Surface and Volume Properties
Accessible surface: 498.617	Positive charged surface: 306.045	Negative charged surface: 192.572	Volume: 238.875
Hydrophobic surface: 397.524	Hydrophilic surface: 101.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.