MMsINC Database Search


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MMsINC code: MMs02091350

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1cc2c(OC(=O)C(c3ccccc3)=C2C)cc1O

InChI:

InChI=1/C16H11ClO3/c1-9-11-7-12(17)13(18)8-14(11)20-16(19)15(9)10-5-3-2-4-6-10/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7586 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.25123	SlogP: 3.8953	Reactive groups: 0

Topological Properties
Globularity: 0.0572833	Sterimol/B1: 2.45276	Sterimol/B2: 2.52865	Sterimol/B3: 3.7354
Sterimol/B4: 6.23474	Sterimol/L: 14.8475

Surface and Volume Properties
Accessible surface: 480.84	Positive charged surface: 225.596	Negative charged surface: 255.244	Volume: 256.5
Hydrophobic surface: 380.604	Hydrophilic surface: 100.236

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.