MMsINC Database Search


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MMsINC code: MMs01909163

Type: Neutral
Formula: C₁₆H₁₃ClO₃

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C16H13ClO3/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,19H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7439 kcal/mol

Physical Properties
Molecular Weight: 288.73 g/mol	logS: -4.38623	SlogP: 3.9503	Reactive groups: 1

Topological Properties
Globularity: 0.00421811	Sterimol/B1: 2.35985	Sterimol/B2: 2.38935	Sterimol/B3: 2.41962
Sterimol/B4: 7.00849	Sterimol/L: 16.9991

Surface and Volume Properties
Accessible surface: 526.012	Positive charged surface: 268.604	Negative charged surface: 257.408	Volume: 266.625
Hydrophobic surface: 441.611	Hydrophilic surface: 84.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.