MMsINC Database Search


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MMsINC code: MMs02631480

Type: Neutral
Formula: C₁₈H₁₅ClO₅

SMILES:

Clc1cccc(-c2oc(cc2)C=C2C(OC(OC2=O)(C)C)=O)c1C

InChI:

InChI=1/C18H15ClO5/c1-10-12(5-4-6-14(10)19)15-8-7-11(22-15)9-13-16(20)23-18(2,3)24-17(13)21/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6475 kcal/mol

Physical Properties
Molecular Weight: 346.766 g/mol	logS: -6.59092	SlogP: 4.12792	Reactive groups: 0

Topological Properties
Globularity: 0.093942	Sterimol/B1: 2.31374	Sterimol/B2: 4.31998	Sterimol/B3: 5.5057
Sterimol/B4: 6.953	Sterimol/L: 14.4334

Surface and Volume Properties
Accessible surface: 548.986	Positive charged surface: 277.254	Negative charged surface: 271.733	Volume: 307.5
Hydrophobic surface: 437.23	Hydrophilic surface: 111.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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.