MMsINC Database Search


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MMsINC code: MMs00631131

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O(C(=O)c1ccccc1O)C1CCc2c(cccc2)C1=O

InChI:

InChI=1/C17H14O4/c18-14-8-4-3-7-13(14)17(20)21-15-10-9-11-5-1-2-6-12(11)16(15)19/h1-8,15,18H,9-10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1128 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.88955	SlogP: 2.74667	Reactive groups: 0

Topological Properties
Globularity: 0.0651739	Sterimol/B1: 3.38897	Sterimol/B2: 3.44166	Sterimol/B3: 3.92182
Sterimol/B4: 4.75683	Sterimol/L: 16.4019

Surface and Volume Properties
Accessible surface: 512.671	Positive charged surface: 292.658	Negative charged surface: 220.012	Volume: 264.625
Hydrophobic surface: 416.828	Hydrophilic surface: 95.843

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